RMG Output

Species (421)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(25) H(25) [H] 1.01
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(26) O2(26) [O][O] 32.00
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(27) O(27) [O] 16.00
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(28) OH(28) [OH] 17.01
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(29) Ar(29) [Ar] 39.88
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(30) He(30) [He] 4.00
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(31) HO2(31) [O]O 33.01
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(32) H2O2(32) OO 34.01
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
 CX(33) CX(33) C~[Pt] 12.01
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.64 2.39 5.11 7.53 9.73 10.61
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHX(34) CHX(34) C#[Pt] 13.02
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(35) HCO(35) [CH]=O 29.02
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(36) CH2O2(36) [O]C[O] 46.03
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(37) CHO2(37) [O]C=O 45.02
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(38) HOCO(38) O=[C]O 45.02
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(39) CH2(S)(39) [CH2] 14.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(40) CH3(40) [CH3] 15.03
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(41) CH3O(41) C[O] 31.03
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(42) CH2OH(42) [CH2]O 31.03
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(43) C2H4O2(43) [CH2]OC[O] 60.05
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(44) C2H4O2(44) [CH2]O[CH]O 60.05
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(45) C2H3O2(45) [CH2]OC=O 59.04
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(46) CH3OCO(46) CO[C]=O 59.04
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.31 16.44 12.04 16.65 22.58 25.37
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3OX(47) CH3OX(47) OC[Pt] 31.03
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(48) HOCH2O(48) [O]CO 47.03
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(49) CH3O2X(49) OOC[Pt] 47.03
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 34.21 16.09 20.00 26.26 28.76
Gas phase thermo for O[CH]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(50) CH3O2X(50) OC(O)[Pt] 47.03
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2X(54) CH2X(54) C=[Pt] 14.03
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.50 13.62 12.08 17.98 24.64 27.21
Gas phase thermo for formic_acid from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(55) SX(55) OC([Pt])O[Pt] 46.03
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.67 14.11 10.17 14.03 18.73 20.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2OX(56) CH2OX(56) OC=[Pt] 30.03
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.96 13.80 8.86 12.31 17.33 19.88
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3X(57) CH3X(57) C[Pt] 15.03
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.65 23.08 16.44 24.76 36.52 41.21
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(58) SX(58) COC([Pt])O[Pt] 60.05
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(59) SX(59) O=COC[Pt] 59.04
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 37.77 14.80 21.51 31.44 35.46
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(60) SX(60) COC(=O)[Pt] 59.04
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.78 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 C2H4OX(61) C2H4OX(61) COC=[Pt] 44.05
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.75 40.17 16.78 23.70 34.97 39.28
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(62) SX(62) COC=O.[Pt] 60.05
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.95 14.33 12.29 16.82 20.47 21.87
Gas phase thermo for HOCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 HOCOXX(65) HOCOXX(65) OC(=[Pt])O[Pt] 45.02
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(67) CH3O2(67) O[CH]O 47.03
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(68) C2H5O2(68) CO[CH]O 61.06
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(69) C2H5O2(69) COC[O] 61.06
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 C2H2O2(70) C2H2O2(70) O=CC=O 58.04
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(71) C2H2O3(71) O=COC=O 74.04
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C2H2O3(72) C2H2O3(72) O=CC(=O)O 74.04
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(73) C2H2O3(73) [C-]=[O+]OC=O 74.04
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(74) C2H2O3(74) O=CO[C-]=[OH+] 74.04
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(75) C2H4O2(75) O=CCO 60.05
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(76) C3H4O3(76) O=CCOC=O 88.06
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.62 82.11 22.22 30.56 43.45 48.29
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C3H4O3(77) C3H4O3(77) COC(=O)C=O 88.06
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
 CH3CHO(78) CH3CHO(78) CC=O 44.05
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(79) C2O4(79) [O]C(=O)C([O])=O 88.02
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(80) C2O4(80) [O]C(=O)O[C]=O 88.02
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(81) C2O4(81) O=[C]OO[C]=O 88.02
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(82) C2H2O3(82) [O]CC([O])=O 74.04
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(83) C2H2O3(83) [CH2]OC([O])=O 74.04
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(84) C2H2O3(84) [O]CO[C]=O 74.04
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(85) C2H2O3(85) [CH2]OO[C]=O 74.04
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(86) C2H2O4(86) [O]C(=O)C([O])O 90.03
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(87) C2H2O4(87) [O]C(=O)O[CH]O 90.03
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(88) C2H2O4(88) [O]C(O)O[C]=O 90.03
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(89) C2H2O4(89) O=[C]OO[CH]O 90.03
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(90) C2H2O4(90) O=COOC=O 90.03
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(91) C2H2O4(91) O=COC(=O)O 90.03
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(92) C2H4O3(92) O=COCO 76.05
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(93) C2H4O3(93) O=C(O)CO 76.05
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.41 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(94) C3H4O4(94) O=COCOC=O 104.06
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(95) C3H4O4(95) O=COCC(=O)O 104.06
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(96) C3H4O4(96) COC([O])C([O])=O 104.06
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 C3H4O4(97) C3H4O4(97) CO[CH]OC([O])=O 104.06
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 C3H4O4(98) C3H4O4(98) COC([O])O[C]=O 104.06
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 C3H4O4(99) C3H4O4(99) CO[CH]OO[C]=O 104.06
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(100) CHO3X(100) O=C(O)O[Pt] 61.02
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 33.49 17.48 21.76 25.32 27.13
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHO3X(101) CHO3X(101) O=C([Pt])OO 61.02
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.35 41.50 18.45 23.69 29.60 30.86
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(102) SX(102) O=CC(=O)O[Pt] 73.03
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 44.85 16.79 22.32 28.72 30.77
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(103) SX(103) O=COC(=O)[Pt] 73.03
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.82 50.49 20.35 26.52 32.47 34.08
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(104) SX(104) O=COC(=O)O[Pt] 89.03
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.29 43.75 19.77 31.92 41.68 44.26
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(105) SX(105) O=COOC(=O)[Pt] 89.03
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.68 47.28 22.36 28.89 35.63 36.78
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(106) SX(106) O=C(O)C(=O)O[Pt] 89.03
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.06 50.57 21.42 28.76 34.61 36.06
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(107) SX(107) O=C(O)OC(=O)[Pt] 89.03
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.79 40.66 18.65 26.31 36.28 40.32
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(108) SX(108) COC(=O)O[Pt] 75.04
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.10 41.74 19.94 29.96 41.04 45.07
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(109) SX(109) COOC(=O)[Pt] 75.04
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.16 46.69 23.78 34.76 42.49 45.93
Gas phase thermo for [O]C(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(110) SX(110) O=C(O[Pt])OCO 91.04
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.46 47.77 25.08 38.41 47.27 50.68
Gas phase thermo for O=[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(111) SX(111) O=C([Pt])OOCO 91.04
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
 S(112) S(112) CC(=O)O 60.05
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(113) S(113) [O]CC[O] 60.05
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(114) S(114) [CH2]OO[CH2] 60.05
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(115) S(115) C1COO1 60.05
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(116) S(116) C1OCO1 60.05
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(117) S(117) [O]CC([O])O 76.05
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(118) S(118) [O]CO[CH]O 76.05
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(119) S(119) [CH2]OC([O])O 76.05
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(120) S(120) [CH2]OO[CH]O 76.05
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(121) S(121) OC1COO1 76.05
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.78 70.41 18.11 28.01 38.12 41.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(122) S(122) OC1OCO1 76.05
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(123) S(123) COOC=O 76.05
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(124) S(124) COC([O])C[O] 90.08
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(125) S(125) CO[CH]OC[O] 90.08
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(126) S(126) [CH2]OC([O])OC 90.08
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(127) S(127) [CH2]OO[CH]OC 90.08
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(128) S(128) COC1COO1 90.08
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.11 77.89 23.04 35.47 50.69 56.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
ring(Cyclobutane)
 S(129) S(129) COC1OCO1 90.08
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(130) SX(130) O=CCO[Pt] 59.04
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(131) SX(131) O=COCO[Pt] 75.04
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(132) SX(132) O=COOC[Pt] 75.04
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(133) SX(133) O=C(O)CO[Pt] 75.04
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(134) SX(134) O=C(O)OC[Pt] 75.04
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo for CH3OCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(135) SX(135) COCO[Pt] 61.06
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(136) SX(136) COOC[Pt] 61.06
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo for [O]COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(137) SX(137) OCOCO[Pt] 77.06
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(138) SX(138) OCOOC[Pt] 77.06
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(139) S(139) [O]C(O)C([O])O 92.05
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(140) S(140) [O]C(O)O[CH]O 92.05
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(141) S(141) O[CH]OO[CH]O 92.05
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(142) S(142) OC1OOC1O 92.05
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.36 81.27 20.35 27.81 40.31 44.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
ring(Cyclobutane)
 S(143) S(143) OC1OC(O)O1 92.05
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(144) S(144) O=COOCO 92.05
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(145) S(145) O=COC(O)O 92.05
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(146) S(146) COC([O])C([O])O 106.08
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(147) S(147) CO[CH]OC([O])O 106.08
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(148) S(148) COC([O])O[CH]O 106.08
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.41 45.32 56.67 61.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(149) S(149) CO[CH]OO[CH]O 106.08
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(150) S(150) COC1OOC1O 106.08
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.69 91.50 25.17 35.38 52.75 58.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(151) S(151) COC1OC(O)O1 106.08
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(152) S(152) COCOOC=O 106.08
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(153) S(153) COC(O)OC=O 106.08
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.00 44.09 16.55 19.69 29.02 32.01
Gas phase thermo for [O]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(154) SX(154) OC(O)O[Pt] 63.03
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.54 43.65 19.54 24.04 31.74 34.66
Gas phase thermo for O[CH]OO from Thermo library: DFT_QCI_thermo +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(155) SX(155) OOC(O)[Pt] 63.03
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.81 50.71 20.13 26.58 35.01 38.63
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(156) SX(156) O=CC(O)O[Pt] 75.04
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.89 45.68 19.82 28.08 37.62 41.39
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(157) SX(157) O=COC(O)[Pt] 75.04
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.56 56.08 20.47 27.53 40.44 44.66
Gas phase thermo for [O]C(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(158) SX(158) O=COC(O)O[Pt] 91.04
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.09 52.40 24.67 35.94 46.12 49.45
Gas phase thermo for O=COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(159) SX(159) O=COOC(O)[Pt] 91.04
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.86 56.30 23.34 31.25 41.12 44.98
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(160) SX(160) O=C(O)C(O)O[Pt] 91.04
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.01 51.40 24.45 34.51 43.53 46.67
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(161) SX(161) O=C(O)OC(O)[Pt] 91.04
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.33 52.94 21.46 27.18 41.52 46.54
Gas phase thermo for COC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(162) SX(162) COC(O)O[Pt] 77.06
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.90 50.39 24.86 33.94 45.60 50.22
Gas phase thermo for COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(163) SX(163) COOC(O)[Pt] 77.06
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.70 58.97 26.56 35.74 47.73 52.17
Gas phase thermo for [O]C(O)OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(164) SX(164) OCOC(O)O[Pt] 93.06
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.26 56.42 29.97 42.43 51.70 55.87
Gas phase thermo for O[CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(165) SX(165) OCOOC(O)[Pt] 93.06
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(166) S(166) COC([O])C([O])OC 120.10
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(167) S(167) CO[CH]OC([O])OC 120.10
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(168) S(168) CO[CH]OO[CH]OC 120.10
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(169) S(169) COC1OOC1OC 120.10
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.03 96.22 29.98 42.95 65.19 73.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(170) S(170) COC1OC(OC)O1 120.10
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.55 40.87 20.53 28.84 38.63 43.70
Gas phase thermo for CH3OCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(171) SX(171) COC(O)[Pt] 61.06
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.88 48.95 24.97 33.92 45.42 50.09
Gas phase thermo for CO[CH]OO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(172) SX(172) COC([Pt])OO 77.06
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.14 58.18 24.98 34.17 47.41 53.19
Gas phase thermo for COC([O])C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(173) SX(173) COC(C=O)O[Pt] 89.07
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.23 53.15 24.76 35.53 50.27 55.87
Gas phase thermo for CO[CH]OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(174) SX(174) COC([Pt])OC=O 89.07
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.90 63.56 25.28 35.10 52.88 59.21
Gas phase thermo for COC([O])OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(175) SX(175) COC(O[Pt])OC=O 105.07
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.42 59.88 29.60 43.40 58.70 63.94
Gas phase thermo for CO[CH]OOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(176) SX(176) COC([Pt])OOC=O 105.07
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.19 63.77 28.19 38.83 53.52 59.54
Gas phase thermo for COC([O])C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(177) SX(177) COC(O[Pt])C(=O)O 105.07
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.35 58.88 29.38 41.96 56.13 61.16
Gas phase thermo for CO[CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(178) SX(178) COC([Pt])OC(=O)O 105.07
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.67 59.04 26.38 34.66 54.02 61.06
Gas phase thermo for COC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(179) SX(179) COC(OC)O[Pt] 91.09
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.23 57.86 29.69 41.52 58.02 64.75
Gas phase thermo for CO[CH]OOC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(180) SX(180) COOC([Pt])OC 91.09
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.03 66.44 31.51 43.23 60.20 66.75
Gas phase thermo for COC([O])OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(181) SX(181) COC(O[Pt])OCO 107.09
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.60 63.89 34.89 49.89 64.24 70.37
Gas phase thermo for CO[CH]OOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(182) SX(182) COC([Pt])OOCO 107.09
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.93 10.05 10.11 12.73 15.20 16.13
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHOX(183) CHOX(183) OC#[Pt] 29.02
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.00 18.90 14.99 21.06 23.65 24.37
Gas phase thermo for O[C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(184) SX(184) OC(O)=[Pt] 46.03
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(185) CH4O2(185) OCO 48.04
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo for methanediol from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(186) SX(186) OCO.[Pt] 48.04
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.24 8.61 8.94 10.66 11.63 11.71
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00O) from
Pt111
 O2X2(187) O2X2(187) [Pt]OO[Pt] 32.00
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.01 26.49 8.26 9.42 10.80 11.35
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 O2(S)(188) O2(S)(188) O=O.[Pt] 32.00
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.43 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
 HO2X(189) HO2X(189) OO[Pt] 33.01
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(190) CHO3X(190) O=COO[Pt] 61.02
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(191) SX(191) COO[Pt] 47.03
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo for HOCH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(192) SX(192) OCOO[Pt] 63.03
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.66 14.21 17.36 18.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 H2O2X(193) H2O2X(193) OO.[Pt] 34.01
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.90 22.73 10.76 15.47 20.99 22.39
Gas phase thermo for [CH2]OO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsH) + group(CsJ2_singlet-OsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 CHO2X(194) CHO2X(194) OOC#[Pt] 45.02
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(195) SX(195) OOC=[Pt] 46.03
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(196) CH2O3(196) O=COO 62.02
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.05 34.10 17.81 23.09 27.26 29.62
Gas phase thermo for OCHOOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(197) SX(197) O=COO.[Pt] 62.02
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(198) CH2O3(198) O=C(O)O 62.02
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.77 28.34 18.43 25.11 29.12 30.28
Gas phase thermo for O[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(199) SX(199) OOC(O)=[Pt] 62.02
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.20 30.80 15.95 23.16 28.89 30.70
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(200) SX(200) O=C(O)O.[Pt] 62.02
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(201) CH4O2(201) COO 48.04
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.09 56.06 15.34 19.73 26.93 30.68
Gas phase thermo for CH3OOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(202) SX(202) COO.[Pt] 48.04
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(203) CH4O3(203) OCOO 64.04
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.71 65.85 21.74 28.01 35.12 38.15
Gas phase thermo for HOOCH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(204) SX(204) OCOO.[Pt] 64.04
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
 C2O2(205) C2O2(205) O=C=C=O 56.02
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.78 19.72 15.82 19.31 22.60 23.73
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(206) SX(206) O=C([Pt])C(=O)[Pt] 56.02
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.78 68.10 14.85 17.71 20.90 22.13
Gas phase thermo for OCCO(S) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW) Binding energy corrected by LSR () from Pt111
 C2O2X(207) C2O2X(207) O=C=C=O.[Pt] 56.02
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.03 30.30 15.23 19.75 25.01 27.19
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(208) SX(208) O=CC(=O)[Pt] 57.03
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.61 22.26 14.96 20.99 28.52 29.72
Gas phase thermo for [CH2]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-OdOsH) + group(CsJ2_singlet-OsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(209) SX(209) O=COC#[Pt] 57.03
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.44 33.66 15.38 24.95 34.31 36.23
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-OsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-OsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(210) SX(210) O=COOC#[Pt] 73.03
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.74 37.15 18.82 24.85 31.19 32.91
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(211) SX(211) O=C(O)C(=O)[Pt] 73.03
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.73 27.98 19.59 27.42 34.40 35.01
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(CsJ2_singlet-OsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(212) SX(212) O=C(O)OC#[Pt] 73.03
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.40 26.85 13.46 18.70 26.21 29.89
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(213) SX(213) CC(=O)[Pt] 43.04
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.25 31.64 15.55 22.98 33.72 37.02
Gas phase thermo for [CH2]OOC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(214) SX(214) COOC#[Pt] 59.04
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.27 32.97 18.17 26.24 33.66 36.35
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(215) SX(215) O=C([Pt])CO 59.04
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.27 41.04 20.23 30.55 38.76 42.62
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(216) SX(216) O=C([Pt])OCO 75.04
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.62 37.67 20.69 31.44 39.88 42.64
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(217) SX(217) OCOOC#[Pt] 75.04
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.31 33.85 15.74 22.44 30.89 34.81
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(218) SX(218) CC(=O)O[Pt] 59.04
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.43 43.48 19.58 26.69 37.37 41.32
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(219) SX(219) O=C(CO)O[Pt] 75.04
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(220) SX(220) O=COC=[Pt] 58.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.61 43.64 16.32 21.37 28.14 30.13
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
Binding energy corrected by LSR () from Pt111
 SX(221) SX(221) O=CC=O.[Pt] 58.04
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(222) SX(222) O=COOC=[Pt] 74.04
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.31 44.09 17.19 23.54 30.81 33.19
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(223) SX(223) O=COC=O.[Pt] 74.04
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(224) SX(224) O=C(O)OC=[Pt] 74.04
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.12 30.37 18.69 29.17 34.93 37.04
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(225) SX(225) O=COC(O)=[Pt] 74.04
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.11 52.03 19.93 26.00 33.81 36.22
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111
 SX(226) SX(226) O=CC(=O)O.[Pt] 74.04
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 56.07 14.91 19.92 28.69 32.81
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(227) SX(227) CC=O.[Pt] 44.05
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(228) SX(228) COOC=[Pt] 60.05
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.19 39.92 18.99 27.33 35.87 39.25
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(229) SX(229) O=CCO.[Pt] 60.05
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo for [CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(230) SX(230) OCOOC=[Pt] 76.05
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.06 67.88 22.02 32.03 40.95 44.90
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(231) SX(231) O=COCO.[Pt] 76.05
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.66 44.37 20.18 33.14 43.79 46.67
Gas phase thermo for O=COOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(232) SX(232) O=COOC=O.[Pt] 90.03
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.32 37.09 23.54 37.03 43.44 45.10
Gas phase thermo for O=COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(233) SX(233) O=COOC(O)=[Pt] 90.03
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.43 51.19 21.82 29.97 36.71 38.47
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(234) SX(234) O=COC(=O)O.[Pt] 90.03
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.89 68.58 21.74 31.43 43.27 47.34
Gas phase thermo for COOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(235) SX(235) COOC=O.[Pt] 76.05
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.26 74.60 26.87 39.89 49.46 52.96
Gas phase thermo for O=COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(236) SX(236) O=COOCO.[Pt] 92.05
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(237) S(237) O=C(O)C(=O)O 90.03
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.24 36.09 23.33 35.61 40.85 42.32
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(238) SX(238) O=C(O)OC(O)=[Pt] 90.03
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.73 44.21 22.64 30.72 40.13 42.13
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from
Pt111
 SX(239) SX(239) O=C(O)C(=O)O.[Pt] 90.03
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(240) SX(240) CC(=O)O.[Pt] 60.05
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(241) S(241) COC(=O)O 76.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 35.08 23.71 35.07 42.78 45.91
Gas phase thermo for COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(242) SX(242) COOC(O)=[Pt] 76.05
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.57 45.66 20.95 29.80 40.56 44.57
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(243) SX(243) COC(=O)O.[Pt] 76.05
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.91 49.01 21.77 29.72 39.95 44.21
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(244) SX(244) O=C(O)CO.[Pt] 76.05
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(245) S(245) O=C(O)OCO 92.05
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.49 41.11 28.85 43.52 49.03 51.51
Gas phase thermo for O[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(246) SX(246) OCOOC(O)=[Pt] 92.05
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.18 73.60 26.65 38.46 46.87 50.18
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(247) SX(247) O=C(O)OCO.[Pt] 92.05
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.84 44.46 19.66 26.74 37.91 42.90
Gas phase thermo for CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(248) SX(248) CC(O)O[Pt] 61.06
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.32 55.18 23.96 31.36 42.29 47.34
Gas phase thermo for [O]C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(249) SX(249) OCC(O)O[Pt] 77.06
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.03 48.56 25.56 36.58 44.62 49.09
Gas phase thermo for O[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(250) SX(250) OCOC(O)[Pt] 77.06
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo for CH3CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(251) SX(251) CCO[Pt] 45.06
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(252) SX(252) COC[Pt] 45.06
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(253) SX(253) OCCO[Pt] 61.06
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(254) SX(254) OCOC[Pt] 61.06
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.07 35.03 17.12 23.83 35.54 41.32
Gas phase thermo for DME from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 DME(255) DME(255) COC.[Pt] 46.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(256) S(256) COOC 62.07
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.54 65.30 21.31 28.94 40.89 46.80
Gas phase thermo for CH3OOCH3 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(257) SX(257) COOC.[Pt] 62.07
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.59 42.83 22.06 31.87 41.61 47.00
Gas phase thermo for COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(258) SX(258) COCO.[Pt] 62.07
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(259) COOCO(259) COOCO 78.07
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 72.59 27.03 37.93 48.81 53.77
Gas phase thermo for COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(260) SX(260) COOCO.[Pt] 78.07
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.20 69.39 27.77 40.53 47.97 52.59
Gas phase thermo for OCOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(261) SX(261) OCOCO.[Pt] 78.07
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(262) S(262) OCOOCO 94.07
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 78.62 32.17 46.38 55.05 59.37
Gas phase thermo for OCOOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(263) SX(263) OCOOCO.[Pt] 94.07
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
177.31 2.85 4.97 4.97 4.97 4.97
Gas phase thermo for C(T) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (1.00C) from Pt111
 CX2(264) CX2(264) [Pt]C#[Pt] 12.01
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.57 4.60 4.97 4.97 4.97 4.97
Gas phase thermo for O(T) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 OX2(265) OX2(265) [Pt]O[Pt] 16.00
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.24 28.03 17.54 23.57 29.47 29.86
Gas phase thermo for [CH2]OC([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(CsJ2_singlet-OsH) + radical(OC=OOJ) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(266) SX(266) O=C(O[Pt])OC#[Pt] 72.02
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.40 32.63 15.94 24.15 31.08 32.18
Gas phase thermo for [CH2]OO[C]=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-OsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-OsH) + radical((O)CJOC) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(267) SX(267) O=C([Pt])OOC#[Pt] 72.02
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.94 27.03 17.24 23.97 31.54 33.35
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(268) SX(268) [Pt]OCOC#[Pt] 58.04
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.89 30.82 15.26 22.16 31.04 33.42
Gas phase thermo for [CH2]OO[CH2] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(CsJOOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(269) SX(269) [Pt]COOC#[Pt] 58.04
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.64 42.01 19.59 23.57 33.76 35.59
Gas phase thermo for [CH2]OC([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(CsJ2_singlet-OsH) + radical(OCOJ) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(270) SX(270) OC(O[Pt])OC#[Pt] 74.04
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.20 41.28 20.84 28.15 35.56 37.35
Gas phase thermo for [CH2]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(OCJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(271) SX(271) OC([Pt])OOC#[Pt] 74.04
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.98 49.49 24.51 31.06 46.26 50.12
Gas phase thermo for [CH2]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) + radical(OCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(272) SX(272) COC(O[Pt])OC#[Pt] 88.06
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.46 48.75 25.79 35.62 48.20 51.86
Gas phase thermo for [CH2]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(CsJ2_singlet-OsH) + radical(OCJO) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (1.00C) from Pt111
 SX(273) SX(273) COC([Pt])OOC#[Pt] 88.06
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.53 3.64 5.17 7.49 9.44 10.72
Gas phase thermo for CH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C) from Pt111
 CHX(274) CHX(274) C#[Pt].[Pt] 13.02
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.56 10.07 8.09 9.13 9.92 10.61
Gas phase thermo for OH(D) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 HOX2(275) HOX2(275) O[Pt].[Pt] 17.01
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.14 12.56 9.86 12.27 15.65 16.81
Gas phase thermo for [CH2]O from Thermo group additivity estimation:
group(O2s-CsH) + group(CsJ2_singlet-OsH) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C) from Pt111
 CHOX2(276) CHOX2(276) OC#[Pt].[Pt] 29.02
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.20 16.07 11.54 13.66 18.00 17.82
Gas phase thermo for [O][C][O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 CO2X3(277) CO2X3(277) [Pt]OC(=[Pt])O[Pt] 44.01
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.63 22.95 8.74 11.94 16.04 17.32
Gas phase thermo for [CH2]O[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsH) + group(CsJ2_singlet-OsH) + radical(ROOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 CO2X2(278) CO2X2(278) [Pt]OOC#[Pt] 44.01
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.91 18.33 12.52 13.97 15.56 16.34
Gas phase thermo for HO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 HO2X(279) HO2X(279) OO[Pt].[Pt] 33.01
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.90 22.73 10.76 15.47 20.99 22.39
Gas phase thermo for [CH2]OO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsH) + group(CsJ2_singlet-OsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(280) SX(280) OOC#[Pt].[Pt] 45.02
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.16 10.22 11.80 14.91 17.31 18.20
Gas phase thermo for C2O(S) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
Binding energy corrected by LSR (1.00C) from Pt111
 C2OX2(281) C2OX2(281) O=C([Pt])C#[Pt] 40.02
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.97 5.15 9.94 13.49 16.47 17.74
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 CO2XX(282) CO2XX(282) O=C([Pt])O[Pt] 44.01
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.12 41.64 10.69 14.27 21.39 22.45
Gas phase thermo for [O][C]=[C][O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ) + radical(C=CJO) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(283) SX(283) O=C([Pt])C(=[Pt])O[Pt] 56.02
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.43 21.23 15.51 20.19 25.30 25.67
Gas phase thermo for [CH2]O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-OdOsH) + group(CsJ2_singlet-OsH) +
radical((O)CJOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(284) SX(284) O=C([Pt])OC#[Pt] 56.02
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.30 29.80 12.95 18.03 25.04 25.23
Gas phase thermo for [CH2]OO[CH2] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(CsJ2_singlet-OsH) +
group(CsJ2_singlet-OsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.50C) from Pt111
 SX(285) SX(285) [Pt]#COOC#[Pt] 56.02
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.38 29.05 13.19 17.52 21.19 22.07
Gas phase thermo for C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(286) SX(286) O=C(C#[Pt])O[Pt] 56.02
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.49 30.64 13.56 17.38 20.74 21.90
Gas phase thermo for CO3t1 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 CO3X2(287) CO3X2(287) O=C(O[Pt])O[Pt] 60.01
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 34.33 13.06 17.18 21.37 22.80
Gas phase thermo for CO3t2 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 CO3X2(288) CO3X2(288) O=C([Pt])OO[Pt] 60.01
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.40 21.07 11.44 15.49 19.19 20.94
Gas phase thermo for C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdOsH) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(289) SX(289) O=CC#[Pt].[Pt] 41.03
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.79 27.26 12.55 16.02 19.83 21.37
Gas phase thermo for formyloxy from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(290) SX(290) O=CO[Pt].[Pt] 45.02
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.05 21.27 14.88 19.95 25.15 27.36
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(291) SX(291) O=CC(=[Pt])O[Pt] 57.03
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.79 32.09 15.31 20.85 26.97 27.57
Gas phase thermo for [CH]OO[CH2] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(292) SX(292) [Pt]=COOC#[Pt] 57.03
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.61 22.26 14.96 20.99 28.52 29.72
Gas phase thermo for [CH2]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-OdOsH) + group(CsJ2_singlet-OsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(293) SX(293) O=COC#[Pt].[Pt] 57.03
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(294) SX(294) O=COO[Pt].[Pt] 61.02
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.35 31.66 18.24 23.85 29.18 30.93
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(295) SX(295) O=COC(=[Pt])O[Pt] 73.03
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.44 33.66 15.38 24.95 34.31 36.23
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-OsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-OsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(296) SX(296) O=COOC#[Pt].[Pt] 73.03
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.30 28.26 15.67 20.98 24.52 25.95
Gas phase thermo for C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(297) SX(297) O=C(O)C#[Pt].[Pt] 57.03
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(298) SX(298) O=C(O)O[Pt].[Pt] 61.02
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.76 28.12 18.46 25.06 31.30 33.08
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(299) SX(299) O=C(O)C(=[Pt])O[Pt] 73.03
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.43 35.94 20.44 29.31 33.13 33.19
Gas phase thermo for [CH2]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.25C) from Pt111
 SX(300) SX(300) OC(=[Pt])OOC#[Pt] 73.03
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.73 27.98 19.59 27.42 34.40 35.01
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(CsJ2_singlet-OsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(301) SX(301) O=C(O)OC#[Pt].[Pt] 73.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.90 42.41 15.21 19.80 26.35 28.48
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) +
radical(CCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(302) SX(302) OC(C#[Pt])O[Pt] 58.04
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.45 44.28 13.84 15.07 25.92 28.46
Gas phase thermo for [O]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(303) SX(303) OC(O[Pt])O[Pt] 62.02
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.81 30.45 20.08 25.35 30.20 31.65
Gas phase thermo for [CH2]O[CH]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(OCJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(304) SX(304) OC([Pt])OC#[Pt] 58.04
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.01 43.87 17.52 20.50 26.82 29.57
Gas phase thermo for [O]O[CH]O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(305) SX(305) OC([Pt])OO[Pt] 62.02
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(306) SX(306) [Pt]OCC#[Pt] 42.04
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo for [O]C[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(307) SX(307) [Pt]OCO[Pt] 46.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.56 22.39 14.66 19.33 25.19 26.97
Gas phase thermo for [CH2]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(CsJOCH3) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(308) SX(308) [Pt]COC#[Pt] 42.04
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(309) SX(309) [Pt]COO[Pt] 46.03
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.42 17.82 13.10 18.91 26.36 30.06
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(310) SX(310) CC(=[Pt])O[Pt] 43.04
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.76 20.81 14.81 20.16 28.40 31.31
Gas phase thermo for [CH2]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(311) SX(311) COC#[Pt].[Pt] 43.04
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(312) SX(312) COO[Pt].[Pt] 47.03
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.77 24.58 16.25 23.04 31.91 35.62
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(313) SX(313) COC(=[Pt])O[Pt] 59.04
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.25 31.64 15.55 22.98 33.72 37.02
Gas phase thermo for [CH2]OOC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(314) SX(314) COOC#[Pt].[Pt] 59.04
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.29 23.94 17.82 26.44 33.80 36.51
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(315) SX(315) OCC(=[Pt])O[Pt] 59.04
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.61 26.84 19.94 28.61 34.56 36.93
Gas phase thermo for [CH2]OCO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(316) SX(316) OCOC#[Pt].[Pt] 59.04
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo for HOCH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(317) SX(317) OCOO[Pt].[Pt] 63.03
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.68 27.85 21.67 32.07 39.25 42.77
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(318) SX(318) OCOC(=[Pt])O[Pt] 75.04
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.62 37.67 20.69 31.44 39.88 42.64
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(319) SX(319) OCOOC#[Pt].[Pt] 75.04
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
284.53 24.50 14.01 15.40 16.56 16.18
Gas phase thermo for [CH2][C][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 C2OX3(320) C2OX3(320) [Pt]OC(=[Pt])C#[Pt] 40.02
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
193.31 17.59 12.20 15.24 19.65 19.55
Gas phase thermo for [CH2]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-OsH) + group(CsJ2_singlet-OsH)
+ radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.50C) from Pt111
 C2OX3(321) C2OX3(321) [Pt].[Pt]#COC#[Pt] 40.02
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.63 22.95 8.74 11.94 16.04 17.32
Gas phase thermo for [CH2]O[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsH) + group(CsJ2_singlet-OsH) + radical(ROOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 CO2X3(322) CO2X3(322) [Pt].[Pt]OOC#[Pt] 44.01
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
248.46 33.42 18.22 20.14 22.22 21.76
Gas phase thermo for [O][C][C][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CH2_triplet) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (1.00C+1.00O) from
Pt111
 SX(323) SX(323) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
225.27 23.13 16.18 21.62 24.86 24.12
Gas phase thermo for [CH2]O[C][O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(OCOJ) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(324) SX(324) [Pt]OC(=[Pt])OC#[Pt] 56.02
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.30 29.80 12.95 18.03 25.04 25.23
Gas phase thermo for [CH2]OO[CH2] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(CsJ2_singlet-OsH) +
group(CsJ2_singlet-OsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.50C) from Pt111
 SX(325) SX(325) [Pt].[Pt]#COOC#[Pt] 56.02
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.72 21.15 8.97 11.57 14.34 15.67
Gas phase thermo for [C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(326) CHOX2(326) OC([Pt])=[Pt] 29.02
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.78 7.34 6.78 8.36 10.58 11.38
Gas phase thermo for [C]=O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*(=R)) Binding energy corrected by LSR (0.50C)
from Pt111
 COX2(327) COX2(327) O=C=[Pt].[Pt] 28.01
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.14 10.98 6.67 8.19 10.24 11.34
Gas phase thermo for [CH] from Thermo library: primaryThermoLibrary +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHX2(328) CHX2(328) [Pt]C=[Pt] 13.02
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.23 35.25 18.84 24.93 30.51 31.93
Gas phase thermo for [CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(329) SX(329) O=C(O[Pt])OC=[Pt] 73.03
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.08 32.22 18.96 27.78 33.97 35.44
Gas phase thermo for [CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(330) SX(330) O=C([Pt])OOC=[Pt] 73.03
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo for [CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(331) SX(331) [Pt]OCOC=[Pt] 59.04
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo for [CH]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(332) SX(332) [Pt]COOC=[Pt] 59.04
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.77 47.53 21.66 25.79 35.77 38.14
Gas phase thermo for [CH]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(333) SX(333) OC(O[Pt])OC=[Pt] 75.04
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.28 40.87 23.85 31.79 38.41 40.63
Gas phase thermo for [CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(334) SX(334) OC([Pt])OOC=[Pt] 75.04
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.11 55.01 26.58 33.28 48.27 52.67
Gas phase thermo for [CH]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(335) SX(335) COC(O[Pt])OC=[Pt] 89.07
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.95 48.34 28.80 39.23 51.08 55.09
Gas phase thermo for [CH]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C) from Pt111
 SX(336) SX(336) COC([Pt])OOC=[Pt] 89.07
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.87 3.94 7.21 10.22 13.31 15.26
Gas phase thermo for CH2(T) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 CH2X2(337) CH2X2(337) C=[Pt].[Pt] 14.03
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.30 18.57 11.77 15.08 18.59 20.43
Gas phase thermo for HCOH(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(338) SX(338) OC=[Pt].[Pt] 30.03
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.57 21.41 12.12 12.25 20.56 21.78
Gas phase thermo for [O][CH][O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(339) SX(339) [Pt]OC([Pt])O[Pt] 45.02
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(340) SX(340) [Pt]OOC=[Pt] 45.02
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(341) SX(341) OOC=[Pt].[Pt] 46.03
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.96 17.39 13.45 17.23 20.56 22.10
Gas phase thermo for HCCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C) from Pt111
 SX(342) SX(342) O=C([Pt])C=[Pt] 41.03
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.67 29.07 16.57 22.82 27.76 29.26
Gas phase thermo for [O][CH][C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(OCJC=O) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(343) SX(343) O=C([Pt])C([Pt])O[Pt] 57.03
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.01 30.43 17.22 21.77 25.34 26.03
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(344) SX(344) O=C([Pt])OC=[Pt] 57.03
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.33 33.30 14.96 19.25 24.22 26.32
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(345) SX(345) O=C=CO[Pt].[Pt] 57.03
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.67 28.62 11.65 17.64 26.01 28.84
Gas phase thermo for [CH]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(346) SX(346) O=C(C=[Pt])O[Pt] 57.03
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.70 20.05 11.98 18.14 23.84 26.33
Gas phase thermo for ketene(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(347) SX(347) O=CC=[Pt].[Pt] 42.04
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.28 23.07 16.49 23.14 30.05 32.32
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(348) SX(348) O=CC([Pt])O[Pt] 58.04
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo for [CH]OO[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(349) SX(349) [Pt]=COOC=[Pt] 58.04
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(350) SX(350) O=COC=[Pt].[Pt] 58.04
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.39 31.31 17.68 24.65 32.42 34.98
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(351) SX(351) O=COC([Pt])O[Pt] 74.04
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(352) SX(352) O=COOC=[Pt].[Pt] 74.04
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.85 27.72 13.60 21.04 29.28 32.65
Gas phase thermo for [CH]C(=O)O from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(353) SX(353) O=C(O)C=[Pt].[Pt] 58.04
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.79 31.46 20.20 27.63 35.96 38.33
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(354) SX(354) O=C(O)C([Pt])O[Pt] 74.04
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.91 35.53 23.46 32.94 36.04 36.46
Gas phase thermo for [CH]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(355) SX(355) OC(=[Pt])OOC=[Pt] 74.04
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(356) SX(356) O=C(O)OC=[Pt].[Pt] 74.04
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.58 37.83 16.57 23.19 31.64 35.19
Gas phase thermo for [CH]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(357) SX(357) OC(C=[Pt])O[Pt] 59.04
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.68 35.97 22.15 27.57 32.16 34.22
Gas phase thermo for [CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(358) SX(358) OC([Pt])OC=[Pt] 59.04
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(359) SX(359) [Pt]OCC=[Pt] 43.04
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(360) SX(360) [Pt]COC=[Pt] 43.04
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.95 21.51 15.02 21.68 30.60 35.00
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(361) SX(361) CC([Pt])O[Pt] 44.05
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.78 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(362) SX(362) COC=[Pt].[Pt] 44.05
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(363) SX(363) COOC=[Pt].[Pt] 60.05
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.40 27.27 19.68 29.29 37.96 41.41
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(364) SX(364) OCC([Pt])O[Pt] 60.05
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.73 32.36 22.00 30.84 36.54 39.50
Gas phase thermo for [CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(365) SX(365) OCOC=[Pt].[Pt] 60.05
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.72 28.88 21.12 32.88 42.47 46.82
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(366) SX(366) OCOC([Pt])O[Pt] 76.05
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo for [CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(367) SX(367) OCOOC=[Pt].[Pt] 76.05
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
235.08 26.67 14.28 17.60 21.12 21.83
Gas phase thermo for [CH][C][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CH2_triplet) + radical(CCJ2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(368) SX(368) [Pt]OC(=[Pt])C=[Pt] 41.03
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
244.37 31.59 15.92 17.72 20.53 21.40
Gas phase thermo for [CH2][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CCsJOH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(1.00C+0.50O) from Pt111
 SX(369) SX(369) [Pt]OC([Pt])C#[Pt] 41.03
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.80 21.26 14.58 18.02 21.65 21.87
Gas phase thermo for [CH]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(370) SX(370) [Pt].[Pt]=COC#[Pt] 41.03
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(371) SX(371) [Pt].[Pt]OOC=[Pt] 45.02
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
169.61 37.45 19.11 21.56 25.72 26.74
Gas phase thermo for [O][C][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C+1.00O) from
Pt111
 SX(372) SX(372) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
194.80 24.65 18.53 24.03 26.68 26.44
Gas phase thermo for [CH]O[C][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(373) SX(373) [Pt]OC(=[Pt])OC=[Pt] 57.03
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.64 28.47 16.55 20.53 27.10 28.36
Gas phase thermo for [CH2]O[CH][O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(OCOJ) + radical(OCJO) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(374) SX(374) [Pt]OC([Pt])OC#[Pt] 57.03
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.79 32.09 15.31 20.85 26.97 27.57
Gas phase thermo for [CH]OO[CH2] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(375) SX(375) [Pt].[Pt]=COOC#[Pt] 57.03
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.23 29.32 15.13 19.06 24.56 26.82
Gas phase thermo for [CH][CH][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCsJOH) + radical(CCJ2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(376) SX(376) [Pt]OC([Pt])C=[Pt] 42.04
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.83 25.01 16.82 20.66 23.69 24.36
Gas phase thermo for [CH]O[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(377) SX(377) [Pt].[Pt]=COC=[Pt] 42.04
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.76 38.72 20.00 22.98 29.22 31.72
Gas phase thermo for [O][CH][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH) + radical(CCsJOH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(378) SX(378) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.17 29.99 18.90 22.92 28.98 30.65
Gas phase thermo for [CH]O[CH][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(379) SX(379) [Pt]OC([Pt])OC=[Pt] 58.04
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.82 36.45 13.22 20.21 29.34 31.77
Gas phase thermo for [O]C=C[O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(380) SX(380) [Pt].[Pt]OC=CO[Pt] 58.04
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo for [CH]OO[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(381) SX(381) [Pt].[Pt]=COOC=[Pt] 58.04
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.00 25.59 9.79 13.51 18.06 20.24
Gas phase thermo for HCOH(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(382) SX(382) OC([Pt])[Pt] 30.03
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.11 15.32 9.68 11.85 14.79 16.22
Gas phase thermo for HCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 HCOX(383) HCOX(383) O=C[Pt].[Pt] 29.02
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.73 13.91 7.95 10.27 13.62 15.44
Gas phase thermo for CH2(T) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 CH2X2(384) CH2X2(384) [Pt]C[Pt] 14.03
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.61 37.39 18.75 24.62 34.08 37.78
Gas phase thermo for [O]CC([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(385) SX(385) O=C(CO[Pt])O[Pt] 74.04
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.04 34.07 19.32 26.72 34.36 36.90
Gas phase thermo for [CH2]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(386) SX(386) O=C(O[Pt])OC[Pt] 74.04
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.72 41.23 17.52 25.91 35.71 39.05
Gas phase thermo for [O]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(387) SX(387) O=C([Pt])OCO[Pt] 74.04
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.96 40.92 19.65 29.14 38.38 41.46
Gas phase thermo for [CH2]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(388) SX(388) O=C([Pt])OOC[Pt] 74.04
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo for [O]CC[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(389) SX(389) [Pt]OCCO[Pt] 60.05
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(390) SX(390) [Pt]COCO[Pt] 60.05
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo for [CH2]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(391) SX(391) [Pt]COOC[Pt] 60.05
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.83 49.37 23.00 28.45 39.69 44.17
Gas phase thermo for [O]CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(392) SX(392) OC(CO[Pt])O[Pt] 76.05
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.28 47.32 21.05 26.35 39.13 43.16
Gas phase thermo for [CH2]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(393) SX(393) OC(O[Pt])OC[Pt] 76.05
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.48 48.75 22.86 31.94 41.56 45.52
Gas phase thermo for [O]CO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(394) SX(394) OC([Pt])OCO[Pt] 76.05
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.76 49.57 24.55 33.13 42.87 46.63
Gas phase thermo for [CH2]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(395) SX(395) OC([Pt])OOC[Pt] 76.05
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.16 56.84 27.02 36.31 52.06 58.46
Gas phase thermo for COC([O])C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (1.00O) from Pt111
 SX(396) SX(396) COC(CO[Pt])O[Pt] 90.08
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.62 54.79 25.96 33.83 51.63 57.68
Gas phase thermo for [CH2]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(397) SX(397) COC(O[Pt])OC[Pt] 90.08
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.82 56.23 27.80 39.38 54.20 59.99
Gas phase thermo for CO[CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(398) SX(398) COC([Pt])OCO[Pt] 90.08
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.91 57.05 29.42 40.67 55.38 61.14
Gas phase thermo for [CH2]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(399) SX(399) COC([Pt])OOC[Pt] 90.08
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.41 13.75 8.93 12.17 17.15 19.95
Gas phase thermo for CH3 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3X(400) CH3X(400) C[Pt].[Pt] 15.03
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 17.08 12.33 16.41 22.10 24.79
Gas phase thermo for CH2OH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(401) SX(401) OC[Pt].[Pt] 31.03
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.26 13.86 12.07 15.86 22.36 25.43
Gas phase thermo for CH3O from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 CH3OX(402) CH3OX(402) CO[Pt].[Pt] 31.03
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.98 30.58 14.36 20.25 26.66 29.76
Gas phase thermo for HOCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(403) SX(403) OCO[Pt].[Pt] 47.03
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(404) SX(404) OOC[Pt].[Pt] 47.03
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.50 16.17 13.96 18.85 24.02 26.65
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(405) SX(405) O=C([Pt])C[Pt] 42.04
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.76 33.60 16.61 23.49 29.87 32.16
Gas phase thermo for [O]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(406) SX(406) O=C([Pt])CO[Pt] 58.04
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.62 29.25 17.72 23.68 29.01 30.92
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(407) SX(407) O=C([Pt])OC[Pt] 58.04
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.14 40.05 13.39 19.39 29.37 32.78
Gas phase thermo for [CH2]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(408) SX(408) O=C(C[Pt])O[Pt] 58.04
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.31 29.12 12.34 18.77 27.17 31.12
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(409) SX(409) O=CC[Pt].[Pt] 43.04
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(410) SX(410) O=CCO[Pt].[Pt] 59.04
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(411) SX(411) O=COC[Pt].[Pt] 59.04
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(412) SX(412) O=COCO[Pt].[Pt] 75.04
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(413) SX(413) O=COOC[Pt].[Pt] 75.04
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.53 35.07 16.12 23.92 33.86 37.52
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(414) SX(414) O=C(O)C[Pt].[Pt] 59.04
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.71 33.45 21.73 33.04 38.87 41.17
Gas phase thermo for [O]CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (0.50C+0.50O) from Pt111
 SX(415) SX(415) OC(=[Pt])OCO[Pt] 75.04
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.01 34.26 23.42 34.25 40.13 42.30
Gas phase thermo for [CH2]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(416) SX(416) OC(=[Pt])OOC[Pt] 75.04
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(417) SX(417) O=C(O)CO[Pt].[Pt] 75.04
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(418) SX(418) O=C(O)OC[Pt].[Pt] 75.04
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.05 47.88 18.34 24.93 35.03 39.11
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(419) SX(419) OC(C[Pt])O[Pt] 60.05
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.83 35.75 21.53 28.11 35.54 39.23
Gas phase thermo for [CH2]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(420) SX(420) OC([Pt])OC[Pt] 60.05
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(421) SX(421) [Pt]CCO[Pt] 44.05
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(422) SX(422) [Pt]COC[Pt] 44.05
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(423) SX(423) COC[Pt].[Pt] 45.06
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo for CH3CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(424) SX(424) CCO[Pt].[Pt] 45.06
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo for CH3OCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(425) SX(425) COCO[Pt].[Pt] 61.06
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(426) SX(426) COOC[Pt].[Pt] 61.06
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(427) SX(427) OCOC[Pt].[Pt] 61.06
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(428) SX(428) OCCO[Pt].[Pt] 61.06
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo for [O]COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(429) SX(429) OCOCO[Pt].[Pt] 77.06
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(430) SX(430) OCOOC[Pt].[Pt] 77.06
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.75 26.75 15.29 19.31 24.11 25.60
Gas phase thermo for [CH2][C][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(431) SX(431) [Pt]CC(=[Pt])O[Pt] 42.04
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.56 22.39 14.66 19.33 25.19 26.97
Gas phase thermo for [CH2]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(CsJOCH3) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(432) SX(432) [Pt].[Pt]COC#[Pt] 42.04
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(433) SX(433) [Pt].[Pt]OCC#[Pt] 42.04
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo for [O]C[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(434) SX(434) [Pt].[Pt]OCO[Pt] 46.03
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(435) SX(435) [Pt].[Pt]COO[Pt] 46.03
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.66 32.07 17.87 21.84 28.57 30.93
Gas phase thermo for [O][C]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(436) SX(436) [Pt]OCC(=[Pt])O[Pt] 58.04
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.56 25.78 18.63 25.33 30.26 31.55
Gas phase thermo for [CH2]O[C][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(437) SX(437) [Pt]COC(=[Pt])O[Pt] 58.04
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.94 27.03 17.24 23.97 31.54 33.35
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(CsJ2_singlet-OsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(438) SX(438) [Pt].[Pt]OCOC#[Pt] 58.04
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.89 30.82 15.26 22.16 31.04 33.42
Gas phase thermo for [CH2]OO[CH2] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-OsH) +
radical(CsJOOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(439) SX(439) [Pt].[Pt]COOC#[Pt] 58.04
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.90 29.40 16.14 20.76 27.56 30.59
Gas phase thermo for [CH2][CH][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCsJOH) + radical(CJCO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(440) SX(440) [Pt]CC([Pt])O[Pt] 43.04
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(441) SX(441) [Pt].[Pt]COC=[Pt] 43.04
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(442) SX(442) [Pt].[Pt]OCC=[Pt] 43.04
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.50 39.16 19.79 24.16 32.53 36.15
Gas phase thermo for [O][CH]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(443) SX(443) [Pt]OCC([Pt])O[Pt] 59.04
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.93 31.12 19.00 24.24 32.55 35.77
Gas phase thermo for [CH2]O[CH][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(444) SX(444) [Pt]COC([Pt])O[Pt] 59.04
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo for [CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(445) SX(445) [Pt].[Pt]OCOC=[Pt] 59.04
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo for [CH]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(446) SX(446) [Pt].[Pt]COOC=[Pt] 59.04
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(447) SX(447) [Pt].[Pt]CCO[Pt] 44.05
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(448) SX(448) [Pt].[Pt]COC[Pt] 44.05
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(449) SX(449) [Pt].[Pt]COCO[Pt] 60.05
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo for [CH2]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(450) SX(450) [Pt].[Pt]COOC[Pt] 60.05
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo for [O]CC[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(451) SX(451) [Pt].[Pt]OCCO[Pt] 60.05

Reactions (1138)

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Reaction Filter:

Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(26) + H(25) ⇔ O(27) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(26), OH(28); H(25), O(27); O2(26)+H(25)=O(27)+OH(28) 1.040000e+14 0.000 15.286
2. O(27) + H2(2) ⇔ H(25) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(27)+H2(2)=H(25)+OH(28) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(27)+H2(2)=H(25)+OH(28) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(28) + H2(2) ⇔ H(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), H2O(5); H2(2), H(25); OH(28)+H2(2)=H(25)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(28) + OH(28) ⇔ O(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), H2O(5); OH(28), O(27); OH(28)+OH(28)=O(27)+H2O(5) 3.340000e+04 2.420 -1.930
5. H2(2) ⇔ H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); H2(2), H(25); H2(2)+M=H(25)+H(25)+M 4.577e+19 -1.400 104.380 Ar(29)/0.00/ He(30)/0.00/
6. Ar(29) + H2(2) ⇔ Ar(29) + H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); Ar(29), Ar(29); Ar(29), H(25); Ar(29)+H2(2)=Ar(29)+H(25)+H(25) 5.840000e+18 -1.100 104.380
7. He(30) + H2(2) ⇔ He(30) + H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); He(30), He(30); He(30), H(25); He(30)+H2(2)=He(30)+H(25)+H(25) 5.840000e+18 -1.100 104.380
8. O(27) + O(27) ⇔ O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); O(27), O2(26); O(27)+O(27)+M=O2(26)+M 6.165e+15 -0.500 0.000 Ar(29)/0.00/ He(30)/0.00/
9. Ar(29) + O(27) + O(27) ⇔ Ar(29) + O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); Ar(29), Ar(29); O(27), Ar(29); Ar(29)+O(27)+O(27)=Ar(29)+O2(26) 1.886000e+13 0.000 -1.788
10. He(30) + O(27) + O(27) ⇔ He(30) + O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); He(30), He(30); O(27), He(30); He(30)+O(27)+O(27)=He(30)+O2(26) 1.886000e+13 0.000 -1.788
11. O(27) + H(25) ⇔ OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), OH(28); H(25), OH(28); O(27)+H(25)+M=OH(28)+M 4.714e+18 -1.000 0.000 Ar(29)/0.75/ He(30)/0.75/
12. H2O(5) ⇔ H(25) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(25); H2O(5), OH(28); H2O(5)+M=H(25)+OH(28)+M 6.064e+27 -3.322 120.790 O2(26)/1.50/ He(30)/1.10/
13. H2O(5) + H2O(5) ⇔ H(25) + OH(28) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(25); H2O(5), OH(28); H2O(5)+H2O(5)=H(25)+OH(28)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(26) + H(25) ⇔ HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(26), HO2(31); H(25), HO2(31); O2(26)+H(25)(+M)=HO2(31)(+M) 4.651e+12 0.440 0.000 O2(26)/1.10/ He(30)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(25) + HO2(31) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); H(25), H2(2); H(25)+HO2(31)=O2(26)+H2(2) 2.750000e+06 2.090 -1.451
16. H(25) + HO2(31) ⇔ OH(28) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), OH(28); H(25), OH(28); H(25)+HO2(31)=OH(28)+OH(28) 7.079000e+13 0.000 0.295
17. O(27) + HO2(31) ⇔ O2(26) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); O(27), OH(28); O(27)+HO2(31)=O2(26)+OH(28) 2.850000e+10 1.000 -0.724
18. OH(28) + HO2(31) ⇔ O2(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); OH(28), H2O(5); OH(28)+HO2(31)=O2(26)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(31) + HO2(31) ⇔ O2(26) + H2O2(32) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(31)+HO2(31)=O2(26)+H2O2(32) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(31)+HO2(31)=O2(26)+H2O2(32) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(32) ⇔ OH(28) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), OH(28); H2O2(32), OH(28); H2O2(32)(+M)=OH(28)+OH(28)(+M) 2.000e+12 0.900 48.749 O2(26)/1.20/ H2O2(32)/7.70/ He(30)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(25) + H2O2(32) ⇔ OH(28) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), H2O(5); H(25), OH(28); H(25)+H2O2(32)=OH(28)+H2O(5) 2.410000e+13 0.000 3.970
22. H(25) + H2O2(32) ⇔ HO2(31) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), HO2(31); H(25), H2(2); H(25)+H2O2(32)=HO2(31)+H2(2) 4.820000e+13 0.000 7.950
23. O(27) + H2O2(32) ⇔ OH(28) + HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), HO2(31); O(27), OH(28); O(27)+H2O2(32)=OH(28)+HO2(31) 9.550000e+06 2.000 3.970
24. OH(28) + H2O2(32) ⇔ HO2(31) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(28)+H2O2(32)=HO2(31)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(28)+H2O2(32)=HO2(31)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(25) + HO2(31) ⇔ O(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), H2O(5); H(25), O(27); H(25)+HO2(31)=O(27)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(25) + HO2(31) ⇔ H2O2(32) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(25), H2O2(32); HO2(31), H2O2(32); H(25)+HO2(31)+M=H2O2(32)+M 6.000e+14 1.250 -0.270
27. OH(28) + OH(28) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), O2(26); OH(28), H2(2); OH(28)+OH(28)=O2(26)+H2(2) 2.000000e+11 0.510 50.500
28. O(27) + H2O(5) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(26); O(27), H2(2); O(27)+H2O(5)=O2(26)+H2(2) 1.070000e+10 0.970 68.700
29. O(27) + H2O2(32) ⇔ O2(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), O2(26); O(27), H2O(5); O(27)+H2O2(32)=O2(26)+H2O(5) 8.430000e+11 0.000 3.970
30. O(27) + OH(28) ⇔ HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), HO2(31); OH(28), HO2(31); O(27)+OH(28)+M=HO2(31)+M 1.000e+15 0.000 0.000
32. X(1) + X(1) + O2(26) ⇔ O*(11) + O*(11) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -85.42
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -72.80
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: O2(26), O*(11); X(1), O*(11); X(1), O*(11); X(1)+X(1)+O2(26)=O*(11)+O*(11) 4.360e-02 -0.206 0.359 STICK
34. X(1) + CO*(14) ⇔ O*(11) + CX(33) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+5.2+6.2
SurfaceArrhenius(A=(1.75e+09,'m^2/(mol*s)'), n=0, Ea=(116200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 61.18
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 62.46
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CX(33); X(1), O*(11); X(1)+CO*(14)=O*(11)+CX(33) 1.750000e+13 0.000 27.772
35. OH*(12) + CX(33) ⇔ H*(10) + CO*(14) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+18.9+20.0+20.6
SurfaceArrhenius(A=(3.88e+21,'m^2/(mol*s)'), n=0.188, Ea=(62500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -64.60
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -64.56
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CX(33), CO*(14); OH*(12), H*(10); OH*(12)+CX(33)=H*(10)+CO*(14) 3.880000e+25 0.188 14.938
36. CO*(14) + CO*(14) ⇔ CX(33) + CO2*(15) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-0.9+3.4+5.5
SurfaceArrhenius(A=(1.62e+10,'m^2/(mol*s)'), n=0.5, Ea=(241700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 54.47
S298 (cal/mol*K) = 11.04
G298 (kcal/mol) = 51.18
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CO2*(15); CO*(14), CX(33); CO*(14)+CO*(14)=CX(33)+CO2*(15) 1.620000e+14 0.500 57.768
37. O*(11) + CHX(34) ⇔ X(1) + HCO*(16) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.9+12.8+13.8
SurfaceArrhenius(A=(4.59e+16,'m^2/(mol*s)'), n=0, Ea=(109900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -28.65
S298 (cal/mol*K) = 11.08
G298 (kcal/mol) = -31.95
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CHX(34), HCO*(16); O*(11), X(1); O*(11)+CHX(34)=X(1)+HCO*(16) 4.590000e+20 0.000 26.267
40. H(25) + HCO(35) ⇔ CH2O(6) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(35), CH2O(6); H(25), CH2O(6); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(25)+HCO(35)=CH2O(6) 4.680000e+10 0.000 -4.530
43. CH2O2(36) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(36), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(36)=HCOOH(7) 7.796000e+11 0.486 5.464
44. OH(28) + HCO(35) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(28), HCOOH(7); HCO(35), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(28)+HCO(35)=HCOOH(7) 7.700000e+13 0.000 0.000
45. H(25) + CHO2(37) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(25), HCOOH(7); CHO2(37), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(25)+CHO2(37)=HCOOH(7) 5.610300e+12 0.315 0.000
46. H(25) + HOCO(38) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(38), HCOOH(7); H(25), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(25)+HOCO(38)=HCOOH(7) 9.102870e+19 -2.744 0.000
47. H2O(5) + CH2(S)(39) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(39), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(39)=CH3OH(8) 1.437638e+11 0.444 -1.216
48. OH(28) + CH3(40) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(28), CH3OH(8); CH3(40), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(28)+CH3(40)=CH3OH(8) 6.030000e+13 0.000 0.000
49. H(25) + CH3O(41) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(25), CH3OH(8); CH3O(41), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(25)+CH3O(41)=CH3OH(8) 2.805150e+12 0.315 0.000
50. H(25) + CH2OH(42) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(42), CH3OH(8); H(25), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(25)+CH2OH(42)=CH3OH(8) 7.882130e+12 0.315 0.000
52. CH2(S)(39) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(39), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(39)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
54. C2H4O2(43) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(43), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(43)=HCOOCH3(9) 1.487400e+09 1.045 15.153
55. C2H4O2(44) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(44), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(44)=HCOOCH3(9) 5.142224e+08 0.311 5.969
56. CHO2(37) + CH3(40) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(37), HCOOCH3(9); CH3(40), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CHO2(37)+CH3(40)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
57. HCO(35) + CH3O(41) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(35), HCOOCH3(9); CH3O(41), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(35)+CH3O(41)=HCOOCH3(9) 1.064770e+11 0.348 0.000
58. H(25) + C2H3O2(45) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(45), HCOOCH3(9); H(25), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(25)+C2H3O2(45)=HCOOCH3(9) 7.882130e+12 0.315 0.000
59. H(25) + CH3OCO(46) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(25), HCOOCH3(9); CH3OCO(46), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(25)+CH3OCO(46)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
60. X(1) + H(25) ⇔ H*(10) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -46.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: H(25), H*(10); X(1), H*(10); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+H(25)=H*(10) 8.500e-01 0.000 0.000 STICK
61. X(1) + OH(28) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(28), OH*(12); X(1), OH*(12); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OH(28)=OH*(12) 8.500e-01 0.000 0.000 STICK
64. X(1) + HCO(35) ⇔ HCO*(16) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.74
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -41.19
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HCO(35), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HCO(35)=HCO*(16) 8.500e-01 0.000 0.000 STICK
65. X(1) + CHO2(37) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -63.70
S298 (cal/mol*K) = -46.80
G298 (kcal/mol) = -49.75
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(37), HCOO*(17); X(1), HCOO*(17); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(37)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
68. X(1) + HOCO(38) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = -36.19
G298 (kcal/mol) = -36.01
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(38), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(38)=COOH*(18) 8.500e-01 0.000 0.000 STICK
72. X(1) + CH3O(41) ⇔ CH3O*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.49
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(41), CH3O*(21); X(1), CH3O*(21); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(41)=CH3O*(21) 8.500e-01 0.000 0.000 STICK
74. CH3O*(21) ⇔ CH3OX(47) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+9.4+10.4+10.9
SurfaceArrhenius(A=(3.33867e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration""")
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -13.75
! Template reaction: Surface_Migration ! Flux pairs: CH3O*(21), CH3OX(47); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration CH3O*(21)=CH3OX(47) 3.338668e+12 0.000 14.465
75. X(1) + HOCH2O(48) ⇔ CH3O2*(22) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(48), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(48)=CH3O2*(22) 8.500e-01 0.000 0.000 STICK
78. CH3O2*(22) ⇔ CH3O2X(49) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-2.5+2.4+4.8
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(278.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.36
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 66.68
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction. CH3O2*(22)=CH3O2X(49) 1.112889e+12 0.000 66.535
79. CH3O2*(22) ⇔ CH3O2X(50) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+9.2+10.2+10.8
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 3.21
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = 2.13
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(50); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH3O2*(22)=CH3O2X(50) 2.225779e+12 0.000 14.465
81. H2(2) + CH2(S)(39) ⇔ CH4(24) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(39), CH4(24); H2(2), CH4(24); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(2)+CH2(S)(39)=CH4(24) 7.188190e+10 0.444 -1.216
82. H(25) + CH3(40) ⇔ CH4(24) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.3
Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30
! Template reaction: R_Recombination ! Flux pairs: CH3(40), CH4(24); H(25), CH4(24); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination H(25)+CH3(40)=CH4(24) 1.930000e+14 0.000 0.270
89. X(1) + X(1) + CH2O(6) ⇔ O*(11) + CH2X(54) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 7.55
S298 (cal/mol*K) = -44.16
G298 (kcal/mol) = 20.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O(6), O*(11); CH2O(6), CH2X(54); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+CH2O(6)=O*(11)+CH2X(54) 1.000e-02 0.000 10.000 STICK
90. X(1) + X(1) + HCOOH(7) ⇔ SX(55) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(55); X(1), SX(55); HCOOH(7), SX(55); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOH(7)=SX(55) 1.000e-01 0.000 0.000 STICK
94. X(1) + X(1) + HCOOH(7) ⇔ O*(11) + CH2OX(56) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(89.8669,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.07
S298 (cal/mol*K) = -42.09
G298 (kcal/mol) = 33.61
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOH(7), O*(11); HCOOH(7), CH2OX(56); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double ! Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOH(7)=O*(11)+CH2OX(56) 1.000e-02 0.000 21.479 STICK
95. X(1) + X(1) + CH3OH(8) ⇔ OH*(12) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(31.2516,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 31.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.37
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = 17.75
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), OH*(12); CH3OH(8), CH3X(57); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 31.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH3OH(8)=OH*(12)+CH3X(57) 1.600e-02 0.000 7.469 STICK
97. X(1) + X(1) + CH3OH(8) ⇔ H*(10) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.60
S298 (cal/mol*K) = -39.93
G298 (kcal/mol) = 1.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), CH3OX(47); CH3OH(8), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OH(8)=H*(10)+CH3OX(47) 4.800e-02 0.000 0.000 STICK
98. X(1) + X(1) + HCOOCH3(9) ⇔ SX(58) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(58); X(1), SX(58); HCOOCH3(9), SX(58); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOCH3(9)=SX(58) 1.000e-01 0.000 0.000 STICK
99. X(1) + X(1) + HCOOCH3(9) ⇔ HCOO*(17) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = -40.85
G298 (kcal/mol) = 4.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), HCOO*(17); HCOOCH3(9), CH3X(57); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HCOOCH3(9)=HCOO*(17)+CH3X(57) 1.600e-02 0.000 0.000 STICK
101. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(59) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(52.0906,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.11
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(59); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(59) 4.800e-02 0.000 12.450 STICK
102. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(65.1253,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.72
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(60); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(60) 1.600e-02 0.000 15.565 STICK
103. X(1) + X(1) + HCOOCH3(9) ⇔ O*(11) + C2H4OX(61) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(316.597,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 75.67
S298 (cal/mol*K) = -39.74
G298 (kcal/mol) = 87.51
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOCH3(9), O*(11); HCOOCH3(9), C2H4OX(61); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HCOOCH3(9)=O*(11)+C2H4OX(61) 1.000e-02 0.000 75.668 STICK
104. X(1) + HCOOCH3(9) ⇔ SX(62) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(15.28,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 5 used for Adsorbate;VacantSite Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(62); HCOOCH3(9), SX(62); ! From training reaction 5 used for Adsorbate;VacantSite ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOCH3(9)=SX(62) 1.000e-01 0.000 3.652 STICK
116. X(1) + COOH*(18) ⇔ HOCOXX(65) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+10.1+12.6+13.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(136.579,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 32.64
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = 35.54
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), HOCOXX(65); COOH*(18), HOCOXX(65); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+COOH*(18)=HOCOXX(65) 4.270000e+19 0.549 32.643
117. X(1) + HCOOH*(19) ⇔ O*(11) + CH2OX(56) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(57.6514,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 35 HCOOH* + X_4 <=> HCOH* + O* in Surface_Dissociation_Double_vdW/training This reaction matched rate rule [OC;VacantSite] family: Surface_Dissociation_Double_vdW metal: None""")
H298 (kcal/mol) = 27.05
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = 29.72
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: HCOOH*(19), O*(11); HCOOH*(19), CH2OX(56); ! Matched reaction 35 HCOOH* + X_4 <=> HCOH* + O* in Surface_Dissociation_Double_vdW/training ! This reaction matched rate rule [OC;VacantSite] ! family: Surface_Dissociation_Double_vdW ! metal: None X(1)+HCOOH*(19)=O*(11)+CH2OX(56) 1.641000e+20 0.000 57.651
121. X(1) + HCOOH*(19) ⇔ SX(55) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.3+15.3+15.3
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -20.07
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = -16.26
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: X(1), SX(55); HCOOH*(19), SX(55); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate X(1)+HCOOH*(19)=SX(55) 2.000000e+19 0.000 0.000
122. X(1) + CH2O*(20) ⇔ O*(11) + CH2X(54) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(20), O*(11); CH2O*(20), CH2X(54); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+CH2O*(20)=O*(11)+CH2X(54) 1.641000e+20 0.000 57.651
126. X(1) + CH3O*(21) ⇔ O*(11) + CH3X(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 0.60
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O*(21), O*(11); CH3O*(21), CH3X(57); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3O*(21)=O*(11)+CH3X(57) 8.733000e+20 0.000 10.838
129. X(1) + CH3O2*(22) ⇔ O*(11) + CH3OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(46.3517,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 36 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training This reaction matched rate rule [O-C;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = -15.82
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O2*(22), O*(11); CH3O2*(22), CH3OX(47); ! Matched reaction 36 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training ! This reaction matched rate rule [O-C;VacantSite] ! family: Surface_Dissociation ! metal: None X(1)+CH3O2*(22)=O*(11)+CH3OX(47) 1.864000e+22 0.000 46.352
130. X(1) + CH3OH*(23) ⇔ OH*(12) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 19.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OH*(23), OH*(12); CH3OH*(23), CH3X(57); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+CH3OH*(23)=OH*(12)+CH3X(57) 3.562000e+21 0.000 37.589
132. H*(10) + CH3OX(47) ⇔ X(1) + CH3OH*(23) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+9.2+12.0+13.3
SurfaceArrhenius(A=(2.783e+17,'m^2/(mol*s)'), n=0, Ea=(37.5887,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None""")
H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = -3.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(47), CH3OH*(23); H*(10), CH3OH*(23); ! Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None H*(10)+CH3OX(47)=X(1)+CH3OH*(23) 2.783000e+21 0.000 37.589
133. X(1) + X(1) + CH4(24) ⇔ H*(10) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.064, n=0, Ea=(71.1988,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 71.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.25
S298 (cal/mol*K) = -29.64
G298 (kcal/mol) = 25.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4(24), CH3X(57); CH4(24), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 71.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4(24)=H*(10)+CH3X(57) 6.400e-02 0.000 17.017 STICK
135. H(25) + HCO(35) ⇔ H2(2) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(25), H2(2); HCO(35), CO(3); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(25)+HCO(35)=H2(2)+CO(3) 9.030000e+13 0.000 0.000
138. H(25) + HOCO(38) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); HOCO(38), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(25)+HOCO(38)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
139. H(25) + CHO2(37) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(25)+CHO2(37)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
140. H(25) + CH2OH(42) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); CH2OH(42), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(25)+CH2OH(42)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
141. H(25) + CH3O(41) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(25)+CH3O(41)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
142. H(25) + CH3O2(67) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); CH3O2(67), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+CH3O2(67)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
143. H(25) + HOCH2O(48) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+HOCH2O(48)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
144. H(25) + C2H5O2(68) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); C2H5O2(68), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(25)+C2H5O2(68)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
145. H(25) + C2H5O2(69) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+C2H5O2(69)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
146. OH(28) + HCO(35) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(28), H2O(5); HCO(35), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(28)+HCO(35)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
147. CO(3) + CH2O(6) ⇔ C2H2O2(70) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-9.8-4.0-1.1
Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 1.69
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = 12.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH2O(6), C2H2O2(70); CO(3), C2H2O2(70); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH2O(6)=C2H2O2(70) 1.183970e+05 2.368 72.970
148. HCO(35) + HCO(35) ⇔ CO(3) + CH2O(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(35), CH2O(6); HCO(35), CO(3); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(35)+HCO(35)=CO(3)+CH2O(6) 1.800000e+13 0.000 0.000
149. CO(3) + HCOOH(7) ⇔ C2H2O3(71) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(71); CO(3), C2H2O3(71); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(71) 1.270000e-01 3.700 53.360
150. CO(3) + HCOOH(7) ⇔ C2H2O3(72) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.34
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = 15.41
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(72); CO(3), C2H2O3(72); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(72) 5.919848e+04 2.368 72.970
151. HCO(35) + CHO2(37) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(37), HCOOH(7); HCO(35), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(35)+CHO2(37)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
152. HCO(35) + HOCO(38) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(35)+HOCO(38)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
153. C2H2O3(73) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(73), CO(3); C2H2O3(73), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(73)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
154. C2H2O3(74) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(74), CO(3); C2H2O3(74), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(74)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
155. CO(3) + CH3OH(8) ⇔ C2H4O2(75) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(75); CO(3), C2H4O2(75); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(75) 2.742000e+05 2.530 85.500
156. HCO(35) + CH3O(41) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(41), CH3OH(8); HCO(35), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(35)+CH3O(41)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
157. HCO(35) + CH2OH(42) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(35)+CH2OH(42)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
158. CO(3) + HCOOCH3(9) ⇔ C3H4O3(76) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(76); CO(3), C3H4O3(76); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(76) 2.742000e+05 2.530 85.500
159. CO(3) + HCOOCH3(9) ⇔ C3H4O3(77) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.29
S298 (cal/mol*K) = -34.09
G298 (kcal/mol) = 15.44
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(77); CO(3), C3H4O3(77); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(77) 5.919848e+04 2.368 72.970
160. HCO(35) + C2H3O2(45) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); HCO(35), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(35)+C2H3O2(45)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
161. HCO(35) + CH3OCO(46) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(35)+CH3OCO(46)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
162. CO(3) + CH4(24) ⇔ CH3CHO(78) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-11.6-4.8-1.2
Arrhenius(A=(65600,'cm^3/(mol*s)'), n=2.86, Ea=(363.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_methane] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = 13.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4(24), CH3CHO(78); CO(3), CH3CHO(78); ! Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methane] ! family: 1,2_Insertion_CO CO(3)+CH4(24)=CH3CHO(78) 6.560000e+04 2.860 86.900
163. HCO(35) + CH3(40) ⇔ CO(3) + CH4(24) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K'), comment="""Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training This reaction matched rate rule [C_methyl;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -87.20
! Template reaction: CO_Disproportionation ! Flux pairs: CH3(40), CH4(24); HCO(35), CO(3); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation HCO(35)+CH3(40)=CO(3)+CH4(24) 4.000000e+13 0.000 0.000
164. C2O4(79) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(79), CO2(4); C2O4(79), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(79)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
165. C2O4(80) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(80), CO2(4); C2O4(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(80)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
166. C2O4(81) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(81), CO2(4); C2O4(81), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(81)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
167. OH(28) + HOCO(38) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); HOCO(38), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(28)+HOCO(38)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
168. OH(28) + CHO2(37) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(28)+CHO2(37)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
169. C2H2O3(82) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(82), CH2O(6); C2H2O3(82), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(82)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
170. C2H2O3(83) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(83), CH2O(6); C2H2O3(83), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(83)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
171. C2H2O3(84) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(84), CH2O(6); C2H2O3(84), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(84)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
172. C2H2O3(85) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(85), CH2O(6); C2H2O3(85), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(85)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
173. HCO(35) + HOCO(38) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(35), CH2O(6); HOCO(38), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(35)+HOCO(38)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
174. HCO(35) + CHO2(37) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(35)+CHO2(37)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
175. C2H2O4(86) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(86), HCOOH(7); C2H2O4(86), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(86)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
176. C2H2O4(87) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(87), HCOOH(7); C2H2O4(87), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(87)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
177. C2H2O4(88) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(88), HCOOH(7); C2H2O4(88), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(88)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
178. C2H2O4(89) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -150.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(89), HCOOH(7); C2H2O4(89), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(89)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
179. HOCO(38) + HOCO(38) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(38), HCOOH(7); HOCO(38), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(38)+HOCO(38)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
180. HOCO(38) + CHO2(37) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(38)+CHO2(37)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
181. HOCO(38) + CHO2(37) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(38)+CHO2(37)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
182. CHO2(37) + CHO2(37) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(37)+CHO2(37)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
183. C2H2O4(90) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.6+8.3+9.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(115.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -36.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -46.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(90), CO2(4); C2H2O4(90), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C2H2O4(90)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 27.552
184. C2H2O4(91) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(91), CO2(4); C2H2O4(91), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O4(91)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
185. CO2(4) + CH3OH(8) ⇔ C2H4O3(92) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(92); CO2(4), C2H4O3(92); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(92) 6.540000e+04 2.560 76.600
186. CO2(4) + CH3OH(8) ⇔ C2H4O3(93) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(93); CO2(4), C2H4O3(93); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(93) 6.540000e+04 2.560 76.600
187. HOCO(38) + CH2OH(42) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(42), CH3OH(8); HOCO(38), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(38)+CH2OH(42)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
188. HOCO(38) + CH3O(41) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(38)+CH3O(41)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
189. CHO2(37) + CH2OH(42) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(37)+CH2OH(42)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
190. CHO2(37) + CH3O(41) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(37)+CH3O(41)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
191. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(94) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(94); CO2(4), C3H4O4(94); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(94) 6.540000e+04 2.560 76.600
192. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(95) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(95); CO2(4), C3H4O4(95); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(95) 6.540000e+04 2.560 76.600
193. C3H4O4(96) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(96), HCOOCH3(9); C3H4O4(96), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(96)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
194. C3H4O4(97) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(97), HCOOCH3(9); C3H4O4(97), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(97)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
195. C3H4O4(98) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(98), HCOOCH3(9); C3H4O4(98), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(98)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
196. C3H4O4(99) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -151.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(99), HCOOCH3(9); C3H4O4(99), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(99)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
197. HOCO(38) + C2H3O2(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); HOCO(38), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(38)+C2H3O2(45)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
198. HOCO(38) + CH3OCO(46) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(38)+CH3OCO(46)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
199. CHO2(37) + C2H3O2(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(37)+C2H3O2(45)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
200. CHO2(37) + CH3OCO(46) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(37)+CH3OCO(46)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
201. OH*(12) + CO2(4) ⇔ CHO3X(100) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.14
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 16.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(100); OH*(12), CHO3X(100); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(100) 1.000e-01 0.000 17.462 STICK
202. OH*(12) + CO2(4) ⇔ CHO3X(101) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(351.723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 84.06
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 91.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(101); OH*(12), CHO3X(101); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(101) 1.000e-01 0.000 84.064 STICK
203. CO2(4) + HCO*(16) ⇔ SX(102) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(197.861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 47.29
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 55.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(102); HCO*(16), SX(102); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=SX(102) 1.000e-01 0.000 47.290 STICK
204. CO2(4) + HCO*(16) ⇔ SX(103) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.70
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 47.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(103); HCO*(16), SX(103); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=SX(103) 1.000e-01 0.000 40.987 STICK
205. CO2(4) + HCOO*(17) ⇔ SX(104) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(159.979,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 159.6 to 160.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.16
S298 (cal/mol*K) = -14.92
G298 (kcal/mol) = 42.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(104); HCOO*(17), SX(104); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 159.6 to 160.0 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(104) 1.000e-01 0.000 38.236 STICK
206. CO2(4) + HCOO*(17) ⇔ SX(105) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(244.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 241.4 to 244.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.69
S298 (cal/mol*K) = -21.66
G298 (kcal/mol) = 64.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(105); HCOO*(17), SX(105); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 241.4 to 244.3 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(105) 1.000e-01 0.000 58.381 STICK
207. CO2(4) + COOH*(18) ⇔ SX(106) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(145.738,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 34.83
S298 (cal/mol*K) = -27.85
G298 (kcal/mol) = 43.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(106); COOH*(18), SX(106); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(106) 1.000e-01 0.000 34.832 STICK
208. CO2(4) + COOH*(18) ⇔ SX(107) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(139.986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 33.46
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 40.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(107); COOH*(18), SX(107); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(107) 1.000e-01 0.000 33.457 STICK
209. CO2(4) + CH3O*(21) ⇔ SX(108) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 21.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(108); CH3O*(21), SX(108); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(21)=SX(108) 1.000e-01 0.000 17.462 STICK
210. CO2(4) + CH3O*(21) ⇔ SX(109) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(271.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.45
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 72.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(109); CH3O*(21), SX(109); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(21)=SX(109) 1.000e-01 0.000 64.874 STICK
211. CO2(4) + CH3O2*(22) ⇔ SX(110) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(110); CH3O2*(22), SX(110); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(22)=SX(110) 1.000e-01 0.000 17.462 STICK
212. CO2(4) + CH3O2*(22) ⇔ SX(111) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(240.789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.44
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 66.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(111); CH3O2*(22), SX(111); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(22)=SX(111) 1.000e-01 0.000 57.550 STICK
213. CO2(4) + CH4(24) ⇔ S(112) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_methane] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 16.62
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4(24), S(112); CO2(4), S(112); ! Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_methane] ! family: 1,3_Insertion_CO2 CO2(4)+CH4(24)=S(112) 3.624000e+04 2.830 79.200
214. HOCO(38) + CH3(40) ⇔ CO2(4) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: CH3(40), CH4(24); HOCO(38), CO2(4); ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(38)+CH3(40)=CO2(4)+CH4(24) 1.692576e+13 -0.250 0.000
215. CHO2(37) + CH3(40) ⇔ CO2(4) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(37)+CH3(40)=CO2(4)+CH4(24) 3.397145e+12 -0.157 1.146
216. OH(28) + CH2OH(42) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); CH2OH(42), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(28)+CH2OH(42)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
217. OH(28) + CH3O(41) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(28)+CH3O(41)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
218. OH(28) + CH3O2(67) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); CH3O2(67), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+CH3O2(67)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
219. OH(28) + HOCH2O(48) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+HOCH2O(48)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
220. OH(28) + C2H5O2(68) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); C2H5O2(68), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(28)+C2H5O2(68)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
221. OH(28) + C2H5O2(69) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+C2H5O2(69)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
222. S(113) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(113), CH2O(6); S(113), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(113)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
223. C2H4O2(43) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(43), CH2O(6); C2H4O2(43), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(43)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
224. S(114) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(114), CH2O(6); S(114), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(114)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
225. CH2O(6) + CH2O(6) ⇔ S(115) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(115); CH2O(6), S(115); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(115) 1.159500e-01 3.416 77.107
226. CH2O(6) + CH2O(6) ⇔ S(116) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(116); CH2O(6), S(116); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(116) 1.159500e-01 3.416 77.107
227. HCO(35) + CH2OH(42) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(35), CH2O(6); CH2OH(42), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(35)+CH2OH(42)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
228. HCO(35) + CH3O(41) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(35)+CH3O(41)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
229. S(117) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(117), HCOOH(7); S(117), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(117)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
230. S(118) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(118), HCOOH(7); S(118), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(118)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
231. S(119) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(119), HCOOH(7); S(119), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(119)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
232. S(120) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(120), HCOOH(7); S(120), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(120)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
233. CH2O(6) + HCOOH(7) ⇔ S(121) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(121); CH2O(6), S(121); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(121) 2.319000e-01 3.416 77.107
234. CH2O(6) + HCOOH(7) ⇔ S(122) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 31.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(122); CH2O(6), S(122); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(122) 2.319000e-01 3.416 77.107
235. HCO(35) + CH3O2(67) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(35), HCOOH(7); CH3O2(67), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(35)+CH3O2(67)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
236. HCO(35) + HOCH2O(48) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(35)+HOCH2O(48)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
237. HOCO(38) + CH2OH(42) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(38)+CH2OH(42)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
238. CHO2(37) + CH2OH(42) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(37)+CH2OH(42)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
239. HOCO(38) + CH3O(41) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(38)+CH3O(41)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
240. CHO2(37) + CH3O(41) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(37)+CH3O(41)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
241. S(123) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -38.07
! Template reaction: Retroene ! Flux pairs: S(123), CH2O(6); S(123), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(123)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 31.299
242. C2H4O3(92) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(92), CH2O(6); C2H4O3(92), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H4O3(92)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
243. CH2OH(42) + CH2OH(42) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(42), CH3OH(8); CH2OH(42), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(42)+CH2OH(42)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
244. CH3O(41) + CH2OH(42) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(41)+CH2OH(42)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
245. CH3O(41) + CH2OH(42) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(41)+CH2OH(42)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
246. CH3O(41) + CH3O(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(41)+CH3O(41)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
247. S(124) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(124), HCOOCH3(9); S(124), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(124)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
248. S(125) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(125), HCOOCH3(9); S(125), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(125)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
249. S(126) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(126), HCOOCH3(9); S(126), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(126)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
250. S(127) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(127), HCOOCH3(9); S(127), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(127)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
251. CH2O(6) + HCOOCH3(9) ⇔ S(128) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(128); CH2O(6), S(128); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(128) 2.319000e-01 3.416 77.107
252. CH2O(6) + HCOOCH3(9) ⇔ S(129) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -43.34
G298 (kcal/mol) = 32.70
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(129); CH2O(6), S(129); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(129) 2.319000e-01 3.416 77.107
253. HCO(35) + C2H5O2(68) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(35), HCOOCH3(9); C2H5O2(68), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(35)+C2H5O2(68)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
254. HCO(35) + C2H5O2(69) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(35)+C2H5O2(69)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
255. CH2OH(42) + C2H3O2(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(42)+C2H3O2(45)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
256. CH2OH(42) + CH3OCO(46) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(42)+CH3OCO(46)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
257. CH3O(41) + C2H3O2(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(41)+C2H3O2(45)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
258. CH3O(41) + CH3OCO(46) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(41)+CH3OCO(46)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
259. H*(10) + CH2O(6) ⇔ CH3OX(47) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -27.48
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = -16.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3OX(47); H*(10), CH3OX(47); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+CH2O(6)=CH3OX(47) 5.000e-02 0.000 17.462 STICK
260. OH*(12) + CH2O(6) ⇔ CH3O2X(49) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.50
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 63.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(49); OH*(12), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(49) 5.000e-02 0.000 55.293 STICK
261. HCO*(16) + CH2O(6) ⇔ SX(130) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.64
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 36.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(130); HCO*(16), SX(130); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O(6)=SX(130) 5.000e-02 0.000 24.884 STICK
262. HCO*(16) + CH2O(6) ⇔ SX(59) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.94
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 9.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(59); HCO*(16), SX(59); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(59) 5.000e-02 0.000 17.462 STICK
263. HCOO*(17) + CH2O(6) ⇔ SX(131) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.38
S298 (cal/mol*K) = -25.48
G298 (kcal/mol) = 11.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(131); HCOO*(17), SX(131); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(131) 5.000e-02 0.000 17.462 STICK
264. HCOO*(17) + CH2O(6) ⇔ SX(132) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(201.211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 198.2 to 201.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.37
S298 (cal/mol*K) = -24.63
G298 (kcal/mol) = 54.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(132); HCOO*(17), SX(132); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 198.2 to 201.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O(6)=SX(132) 5.000e-02 0.000 48.091 STICK
265. COOH*(18) + CH2O(6) ⇔ SX(133) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.09
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = 24.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(133); COOH*(18), SX(133); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(133) 5.000e-02 0.000 17.462 STICK
266. COOH*(18) + CH2O(6) ⇔ SX(134) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -8.64
S298 (cal/mol*K) = -42.28
G298 (kcal/mol) = 3.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(134); COOH*(18), SX(134); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(134) 5.000e-02 0.000 17.462 STICK
267. CH2O(6) + CH3O*(21) ⇔ SX(135) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.66
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = 2.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(135); CH3O*(21), SX(135); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(21)=SX(135) 5.000e-02 0.000 17.462 STICK
268. CH2O(6) + CH3O*(21) ⇔ SX(136) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(237.899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.28
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 65.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(136); CH3O*(21), SX(136); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(21)=SX(136) 5.000e-02 0.000 56.859 STICK
269. CH2O(6) + CH3O2*(22) ⇔ SX(137) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(137); CH3O2*(22), SX(137); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(22)=SX(137) 5.000e-02 0.000 17.462 STICK
270. CH2O(6) + CH3O2*(22) ⇔ SX(138) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(197.736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.11
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 57.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(138); CH3O2*(22), SX(138); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(22)=SX(138) 5.000e-02 0.000 47.260 STICK
271. CH3(40) + CH2OH(42) ⇔ CH2O(6) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training This reaction matched rate rule [C_methyl;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.05
! Template reaction: Disproportionation ! Flux pairs: CH3(40), CH4(24); CH2OH(42), CH2O(6); ! Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_methyl;O_Csrad] ! family: Disproportionation CH3(40)+CH2OH(42)=CH2O(6)+CH4(24) 8.490000e+13 0.000 0.000
272. CH3(40) + CH3O(41) ⇔ CH2O(6) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.2
Arrhenius(A=(7.57174e+07,'m^3/(mol*s)'), n=-0.509028, Ea=(-0.0566583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.12
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -82.86
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(40)+CH3O(41)=CH2O(6)+CH4(24) 7.571738e+13 -0.509 -0.014
273. S(139) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(139), HCOOH(7); S(139), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(139)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
274. S(140) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(140), HCOOH(7); S(140), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(140)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
275. S(141) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(141), HCOOH(7); S(141), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(141)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
276. HCOOH(7) + HCOOH(7) ⇔ S(142) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.6-8.7-5.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(362.647,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(142); HCOOH(7), S(142); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(142) 1.159500e-01 3.416 86.675
277. HCOOH(7) + HCOOH(7) ⇔ S(143) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 38.54
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = 49.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(143); HCOOH(7), S(143); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOH(7)=S(143) 1.159500e-01 3.416 77.107
278. HOCO(38) + CH3O2(67) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(38), HCOOH(7); CH3O2(67), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(38)+CH3O2(67)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
279. HOCO(38) + HOCH2O(48) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(38)+HOCH2O(48)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
280. CHO2(37) + CH3O2(67) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(37)+CH3O2(67)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
281. CHO2(37) + HOCH2O(48) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(37)+HOCH2O(48)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
282. S(144) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -57.23
! Template reaction: Retroene ! Flux pairs: S(144), HCOOH(7); S(144), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(144)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 24.112
283. S(145) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(145), HCOOH(7); S(145), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(145)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
284. CH2OH(42) + CH3O2(67) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(42), CH3OH(8); CH3O2(67), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(42)+CH3O2(67)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
285. CH3O(41) + CH3O2(67) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(41)+CH3O2(67)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
286. CH2OH(42) + HOCH2O(48) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(42)+HOCH2O(48)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
287. CH3O(41) + HOCH2O(48) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(41)+HOCH2O(48)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
288. S(146) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(146), HCOOCH3(9); S(146), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(146)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
289. S(147) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(147), HCOOCH3(9); S(147), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(147)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
290. S(148) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(148), HCOOCH3(9); S(148), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(148)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
291. S(149) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(149), HCOOCH3(9); S(149), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(149)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
292. HCOOH(7) + HCOOCH3(9) ⇔ S(150) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.5-8.5-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(365.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(150); HCOOH(7), S(150); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(150) 2.319000e-01 3.416 87.394
293. HCOOH(7) + HCOOCH3(9) ⇔ S(151) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 39.35
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 50.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(151); HCOOH(7), S(151); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOCH3(9)=S(151) 2.319000e-01 3.416 77.107
294. HOCO(38) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(38), HCOOCH3(9); C2H5O2(68), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(38)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
295. HOCO(38) + C2H5O2(69) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(38)+C2H5O2(69)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
296. CHO2(37) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(37)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
297. CHO2(37) + C2H5O2(69) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(37)+C2H5O2(69)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
298. CH3O2(67) + C2H3O2(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(67)+C2H3O2(45)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
299. CH3O2(67) + CH3OCO(46) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(67)+CH3OCO(46)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
300. HOCH2O(48) + C2H3O2(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(48)+C2H3O2(45)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
301. HOCH2O(48) + CH3OCO(46) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(48)+CH3OCO(46)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
302. S(152) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.6903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -58.64
! Template reaction: Retroene ! Flux pairs: S(152), HCOOCH3(9); S(152), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(152)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 23.827
303. S(153) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(153), HCOOCH3(9); S(153), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(153)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
304. H*(10) + HCOOH(7) ⇔ CH3O2X(50) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.21
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = 24.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), CH3O2X(50); H*(10), CH3O2X(50); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOH(7)=CH3O2X(50) 5.000e-02 0.000 17.462 STICK
305. OH*(12) + HCOOH(7) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.27
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 14.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); OH*(12), SX(154); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(154) 5.000e-02 0.000 17.462 STICK
306. OH*(12) + HCOOH(7) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(304.292,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 80.08
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(155); OH*(12), SX(155); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(155) 5.000e-02 0.000 72.728 STICK
307. HCO*(16) + HCOOH(7) ⇔ SX(156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(110.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 34.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(156); HCO*(16), SX(156); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(156) 5.000e-02 0.000 26.460 STICK
308. HCO*(16) + HCOOH(7) ⇔ SX(157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.5615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.28
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 26.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(157); HCO*(16), SX(157); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(157) 5.000e-02 0.000 17.582 STICK
309. HCOO*(17) + HCOOH(7) ⇔ SX(158) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(100.849,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 100.2 to 100.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.95
S298 (cal/mol*K) = -17.80
G298 (kcal/mol) = 29.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(158); HCOO*(17), SX(158); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 100.2 to 100.8 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(158) 5.000e-02 0.000 24.103 STICK
310. HCOO*(17) + HCOOH(7) ⇔ SX(159) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(274.085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 273.7 to 274.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.42
S298 (cal/mol*K) = -21.48
G298 (kcal/mol) = 71.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(159); HCOO*(17), SX(159); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 273.7 to 274.1 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(159) 5.000e-02 0.000 65.508 STICK
311. COOH*(18) + HCOOH(7) ⇔ SX(160) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.18
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 20.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(160); COOH*(18), SX(160); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(160) 5.000e-02 0.000 17.462 STICK
312. COOH*(18) + HCOOH(7) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -32.20
G298 (kcal/mol) = 19.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(161); COOH*(18), SX(161); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(161) 5.000e-02 0.000 17.462 STICK
313. HCOOH(7) + CH3O*(21) ⇔ SX(162) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.74
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 20.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(162); CH3O*(21), SX(162); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(162) 5.000e-02 0.000 17.462 STICK
314. HCOOH(7) + CH3O*(21) ⇔ SX(163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(301.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.18
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 79.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(163); CH3O*(21), SX(163); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(163) 5.000e-02 0.000 72.177 STICK
315. HCOOH(7) + CH3O2*(22) ⇔ SX(164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(164); CH3O2*(22), SX(164); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(22)=SX(164) 5.000e-02 0.000 17.462 STICK
316. HCOOH(7) + CH3O2*(22) ⇔ SX(165) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(270.609,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.17
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 74.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(165); CH3O2*(22), SX(165); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(22)=SX(165) 5.000e-02 0.000 64.677 STICK
317. CH3(40) + CH3O2(67) ⇔ HCOOH(7) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(3.38515e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.38
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -93.58
! Template reaction: Disproportionation ! Flux pairs: CH3(40), CH4(24); CH3O2(67), HCOOH(7); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(40)+CH3O2(67)=HCOOH(7)+CH4(24) 3.385153e+13 -0.250 0.000
318. CH3(40) + HOCH2O(48) ⇔ HCOOH(7) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -100.79
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(40)+HOCH2O(48)=HCOOH(7)+CH4(24) 4.326064e+11 0.133 0.055
319. CH2OH(42) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(42), CH3OH(8); C2H5O2(68), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(42)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
320. CH2OH(42) + C2H5O2(69) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(42)+C2H5O2(69)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
321. CH3O(41) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(41)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
322. CH3O(41) + C2H5O2(69) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(41)+C2H5O2(69)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
323. S(166) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(166), HCOOCH3(9); S(166), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(166)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
324. S(167) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(167), HCOOCH3(9); S(167), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(167)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
325. S(168) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(168), HCOOCH3(9); S(168), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(168)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
326. HCOOCH3(9) + HCOOCH3(9) ⇔ S(169) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.9-8.9-5.3
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(368.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(169); HCOOCH3(9), S(169); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(169) 1.159500e-01 3.416 88.113
327. HCOOCH3(9) + HCOOCH3(9) ⇔ S(170) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.16
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 52.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(170); HCOOCH3(9), S(170); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+HCOOCH3(9)=S(170) 1.159500e-01 3.416 77.107
328. C2H3O2(45) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); C2H5O2(68), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(45)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
329. C2H3O2(45) + C2H5O2(69) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(45)+C2H5O2(69)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
330. CH3OCO(46) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(46)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
331. CH3OCO(46) + C2H5O2(69) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(46)+C2H5O2(69)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
332. H*(10) + HCOOCH3(9) ⇔ SX(135) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.53
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 22.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(135); H*(10), SX(135); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(135) 5.000e-02 0.000 17.462 STICK
333. H*(10) + HCOOCH3(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 23.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(171); H*(10), SX(171); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(171) 5.000e-02 0.000 17.462 STICK
334. OH*(12) + HCOOCH3(9) ⇔ SX(162) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 15.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(162); OH*(12), SX(162); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(162) 5.000e-02 0.000 17.462 STICK
335. OH*(12) + HCOOCH3(9) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(299.287,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 71.53
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 80.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(172); OH*(12), SX(172); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(172) 5.000e-02 0.000 71.531 STICK
336. HCO*(16) + HCOOCH3(9) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(113.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.17
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 35.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(173); HCO*(16), SX(173); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(173) 5.000e-02 0.000 27.180 STICK
337. HCO*(16) + HCOOCH3(9) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.5713,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.09
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 27.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(174); HCO*(16), SX(174); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(174) 5.000e-02 0.000 18.301 STICK
338. HCOO*(17) + HCOOCH3(9) ⇔ SX(175) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(103.859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.6 to 103.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.76
S298 (cal/mol*K) = -19.79
G298 (kcal/mol) = 30.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(175); HCOO*(17), SX(175); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.6 to 103.9 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOCH3(9)=SX(175) 5.000e-02 0.000 24.823 STICK
339. HCOO*(17) + HCOOCH3(9) ⇔ SX(176) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(277.121,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 66.23
S298 (cal/mol*K) = -23.47
G298 (kcal/mol) = 73.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(176); HCOO*(17), SX(176); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(176) 5.000e-02 0.000 66.233 STICK
340. COOH*(18) + HCOOCH3(9) ⇔ SX(177) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.99
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 21.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(177); COOH*(18), SX(177); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(177) 5.000e-02 0.000 17.462 STICK
341. COOH*(18) + HCOOCH3(9) ⇔ SX(178) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.84
S298 (cal/mol*K) = -34.19
G298 (kcal/mol) = 21.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(178); COOH*(18), SX(178); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(178) 5.000e-02 0.000 17.462 STICK
342. CH3O*(21) + HCOOCH3(9) ⇔ SX(179) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.55
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 22.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(179); CH3O*(21), SX(179); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(179) 5.000e-02 0.000 17.462 STICK
343. CH3O*(21) + HCOOCH3(9) ⇔ SX(180) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(305.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.99
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 81.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(180); CH3O*(21), SX(180); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(180) 5.000e-02 0.000 72.988 STICK
344. CH3O2*(22) + HCOOCH3(9) ⇔ SX(181) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(181); CH3O2*(22), SX(181); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(22)+HCOOCH3(9)=SX(181) 5.000e-02 0.000 17.462 STICK
345. CH3O2*(22) + HCOOCH3(9) ⇔ SX(182) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(273.619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.98
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 75.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(182); CH3O2*(22), SX(182); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction. CH3O2*(22)+HCOOCH3(9)=SX(182) 5.000e-02 0.000 65.397 STICK
346. CH3(40) + C2H5O2(68) ⇔ CH4(24) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.75
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -92.78
! Template reaction: Disproportionation ! Flux pairs: CH3(40), CH4(24); C2H5O2(68), HCOOCH3(9); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(40)+C2H5O2(68)=CH4(24)+HCOOCH3(9) 1.692576e+13 -0.250 0.000
347. CH3(40) + C2H5O2(69) ⇔ CH4(24) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.40
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -101.27
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(40)+C2H5O2(69)=CH4(24)+HCOOCH3(9) 4.326064e+11 0.133 0.055
350. H*(10) + CO*(14) ⇔ X(1) + CHOX(183) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(52.1168,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 27 CO* + H* <=> COH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*=C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 22.05
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = 22.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CHOX(183); CO*(14), CHOX(183); ! Matched reaction 27 CO* + H* <=> COH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*=C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None H*(10)+CO*(14)=X(1)+CHOX(183) 3.799000e+21 0.000 52.117
352. H*(10) + HCO*(16) ⇔ X(1) + CH2OX(56) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.9+14.4+15.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(20.9851,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*-C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 17.58
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CH2OX(56); HCO*(16), CH2OX(56); ! Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*-C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None H*(10)+HCO*(16)=X(1)+CH2OX(56) 3.048000e+21 0.000 20.985
356. H*(10) + COOH*(18) ⇔ X(1) + SX(184) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+6.1+9.7+11.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(205.517,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 49.12
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = 50.96
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(184); COOH*(18), SX(184); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(184) 7.620000e+20 0.000 49.120
362. H*(10) + HCOOH*(19) ⇔ X(1) + CH3O2X(50) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+14.7+16.3+17.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(92.8266,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 31 used for 2R-C=O;H* Exact match found for rate rule [2R-C=O;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.19
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = 20.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3O2X(50); HCOOH*(19), CH3O2X(50); ! From training reaction 31 used for 2R-C=O;H* ! Exact match found for rate rule [2R-C=O;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+HCOOH*(19)=X(1)+CH3O2X(50) 3.234000e+23 0.000 22.186
364. H*(10) + CH2O*(20) ⇔ X(1) + CH3OX(47) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(18.9096,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 31 CH2O_2* + H* <=> CH2OH* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [2R-C=O;H*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = -17.36
G298 (kcal/mol) = -9.82
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3OX(47); CH2O*(20), CH3OX(47); ! Matched reaction 31 CH2O_2* + H* <=> CH2OH* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [2R-C=O;H*] ! family: Surface_Addition_Single_vdW ! metal: None H*(10)+CH2O*(20)=X(1)+CH3OX(47) 3.234000e+23 0.000 18.910
368. X(1) + X(1) + CH4O2(185) ⇔ H*(10) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(42.3493,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 19.49
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(185), H*(10); CH4O2(185), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4O2(185)=H*(10)+CH3O2*(22) 1.600e-02 0.000 10.122 STICK
369. X(1) + SX(186) ⇔ H*(10) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+12.9+13.8+14.3
SurfaceArrhenius(A=(4.879e+15,'m^2/(mol*s)'), n=0, Ea=(53.6911,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW Ea raised from 52.0 to 53.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.43
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 19.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(186), H*(10); SX(186), CH3O2*(22); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW ! Ea raised from 52.0 to 53.7 kJ/mol to match endothermicity of reaction. X(1)+SX(186)=H*(10)+CH3O2*(22) 4.879000e+19 0.000 12.832
374. H*(10) + CH3OH*(23) ⇔ H2O*(13) + CH3X(57) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.56
S298 (cal/mol*K) = 7.09
G298 (kcal/mol) = -2.67
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.2 to 0.0 kJ/mol. H*(10)+CH3OH*(23)=H2O*(13)+CH3X(57) 1.000000e+17 0.000 0.000
375. H2X(51) + CH3OX(47) ⇔ H*(10) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -15.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.45
S298 (cal/mol*K) = -10.51
G298 (kcal/mol) = -4.32
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.6 to 0.0 kJ/mol. H2X(51)+CH3OX(47)=H*(10)+CH3OH*(23) 2.000000e+17 0.000 0.000
376. O2X2(187) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -49.19
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -48.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(187), O*(11); O2X2(187), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(187)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
377. X(1) + O2(S)(188) ⇔ O*(11) + O*(11) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -114.43
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -108.53
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2(S)(188), O*(11); O2(S)(188), O*(11); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+O2(S)(188)=O*(11)+O*(11) 3.282000e+20 0.000 57.651
378. X(1) + HO2X(189) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.09
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(189), OH*(12); HO2X(189), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(189)=O*(11)+OH*(12) 2.551045e+21 0.000 24.790
380. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(189) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6+2.6+7.7+10.3
SurfaceArrhenius(A=(4.87241e+15,'m^2/(mol*s)'), n=0.639876, Ea=(287.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.72
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 70.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(189) 4.872411e+19 0.640 68.722
384. X(1) + CHO3X(190) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -112.65
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = -109.03
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(190), HCOO*(17); CHO3X(190), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(190)=O*(11)+HCOO*(17) 2.551045e+21 0.000 24.790
385. HO2X(189) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -55.34
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(189), COOH*(18); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(189)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
387. X(1) + CHO3X(100) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.71
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -4.49
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(100), COOH*(18); CHO3X(100), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(100)=O*(11)+COOH*(18) 8.733000e+20 0.000 10.838
390. O*(11) + HCOOH*(19) ⇔ HO2X(189) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+6.1+10.6+12.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(263.535,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 62.99
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = 61.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=HO2X(189)+HCO*(16) 1.405000e+24 -0.101 62.986
392. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(100) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.0+13.2+14.4
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.02
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = 8.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(100) 2.436205e+19 0.640 28.743
393. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(190) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.3+1.0+5.2
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(470.694,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 112.50
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 112.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(190) 2.436205e+19 0.640 112.499
396. X(1) + SX(191) ⇔ O*(11) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -89.73
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -87.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(191), CH3O*(21); SX(191), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(191)=O*(11)+CH3O*(21) 2.551045e+21 0.000 24.790
397. HO2X(189) + CH2O*(20) ⇔ O*(11) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -49.47
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -44.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HO2X(189)+CH2O*(20)=O*(11)+CH3O2*(22) 1.814000e+20 0.000 9.685
399. X(1) + SX(192) ⇔ O*(11) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -83.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(192), CH3O2*(22); SX(192), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(192)=O*(11)+CH3O2*(22) 2.551045e+21 0.000 24.790
402. O*(11) + CH3OH*(23) ⇔ HO2X(189) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.9+9.9+12.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(285.197,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.16
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=HO2X(189)+CH3X(57) 1.405000e+24 -0.101 68.164
403. O*(11) + CH3OH*(23) ⇔ OH*(12) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.52
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = 5.43
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=OH*(12)+CH3OX(47) 4.215000e+24 -0.101 22.156
404. O*(11) + CH3OH*(23) ⇔ H*(10) + SX(191) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.1-5.3+2.3+6.2
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(433.089,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 103.51
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 104.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=H*(10)+SX(191) 2.436205e+19 0.640 103.511
405. X(1) + X(1) + H2O2(32) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -39.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(32), OH*(12); H2O2(32), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(32)=OH*(12)+OH*(12) 1.600e-02 0.000 0.000 STICK
406. X(1) + H2O2X(193) ⇔ OH*(12) + OH*(12) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.11
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -32.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(193), OH*(12); H2O2X(193), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(193)=OH*(12)+OH*(12) 3.562000e+21 0.000 37.589
407. H*(10) + H2O2X(193) ⇔ OH*(12) + H2O*(13) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -114.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.74
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -55.39
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -114.5 to 0.0 kJ/mol. H*(10)+H2O2X(193)=OH*(12)+H2O*(13) 2.000000e+17 0.000 0.000
408. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(194) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4+2.6+7.6+10.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(286.863,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 286.1 to 286.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.37
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = 66.96
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(194); CO*(14), CHO2X(194); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 286.1 to 286.9 kJ/mol to match endothermicity of reaction. OH*(12)+CO*(14)=X(1)+CHO2X(194) 3.799000e+21 0.000 68.562
409. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(100) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.4+12.6+13.2
SurfaceArrhenius(A=(9.32788e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(73.2678,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.10
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = 8.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(100); CO2*(15), CHO3X(100); ! Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(100) 9.327880e+19 -0.258 17.511
410. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(101) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-1.4+4.6+7.5
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(347.384,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 83.03
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = 83.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(101); CO2*(15), CHO3X(101); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(101) 4.657475e+22 -0.635 83.027
412. OH*(12) + HCO*(16) ⇔ X(1) + SX(195) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-5.3+2.1+5.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(424.551,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.39
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 102.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(195); HCO*(16), SX(195); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(195) 7.620000e+20 0.000 101.470
415. X(1) + X(1) + CH2O3(196) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = -44.12
G298 (kcal/mol) = -53.66
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(196), HCOO*(17); CH2O3(196), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(196)=OH*(12)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
416. X(1) + SX(197) ⇔ OH*(12) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -60.83
S298 (cal/mol*K) = -10.98
G298 (kcal/mol) = -57.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(197), HCOO*(17); SX(197), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(197)=OH*(12)+HCOO*(17) 3.562000e+21 0.000 37.589
418. H2O2X(193) + CO*(14) ⇔ OH*(12) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.43
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -40.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(193)+CO*(14)=OH*(12)+COOH*(18) 2.073936e+17 0.937 29.088
419. X(1) + X(1) + CH2O3(198) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(58.9076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 58.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.81
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = 23.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(198), COOH*(18); CH2O3(198), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 58.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(198)=OH*(12)+COOH*(18) 1.600e-02 0.000 14.079 STICK
420. OH*(12) + COOH*(18) ⇔ X(1) + SX(199) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.3-6.2+1.5+5.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(442.002,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 105.64
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = 106.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(199); COOH*(18), SX(199); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OH*(12)+COOH*(18)=X(1)+SX(199) 7.620000e+20 0.000 105.641
421. X(1) + SX(200) ⇔ OH*(12) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 19.79
S298 (cal/mol*K) = 2.04
G298 (kcal/mol) = 19.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(200), COOH*(18); SX(200), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(200)=OH*(12)+COOH*(18) 7.124000e+21 0.000 37.589
424. H2O2X(193) + HCO*(16) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -102.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -49.01
S298 (cal/mol*K) = -9.81
G298 (kcal/mol) = -46.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -102.5 to 0.0 kJ/mol. H2O2X(193)+HCO*(16)=OH*(12)+HCOOH*(19) 2.000000e+17 0.000 0.000
426. OH*(12) + HCOOH*(19) ⇔ H*(10) + SX(200) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.48
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -15.48
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.5 to 0.0 kJ/mol. OH*(12)+HCOOH*(19)=H*(10)+SX(200) 1.000000e+17 0.000 0.000
427. H*(10) + SX(197) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -126.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -60.67
S298 (cal/mol*K) = 0.04
G298 (kcal/mol) = -60.69
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -126.9 to 0.0 kJ/mol. H*(10)+SX(197)=OH*(12)+HCOOH*(19) 1.000000e+17 0.000 0.000
428. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(154) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+11.1+12.3+12.9
SurfaceArrhenius(A=(4.66394e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(73.2678,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for O=C;HO* Exact match found for rate rule [O=C;HO*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.25
S298 (cal/mol*K) = 8.91
G298 (kcal/mol) = 10.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(154); HCOOH*(19), SX(154); ! From training reaction 23 used for O=C;HO* ! Exact match found for rate rule [O=C;HO*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(154) 4.663940e+19 -0.258 17.511
429. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(155) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9+2.3+8.0+10.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(329.312,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.71
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = 76.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(155); HCOOH*(19), SX(155); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(155) 3.234000e+23 0.000 78.708
430. OH*(12) + HCOOH*(19) ⇔ O*(11) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+12.2+13.5+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(78.5191,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.77
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 18.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOOH*(19)=O*(11)+CH3O2X(50) 1.814000e+20 0.000 18.767
432. OH*(12) + CH2O*(20) ⇔ X(1) + CH3O2X(49) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+4.9+9.7+12.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(280.552,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.99
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 70.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(49); CH2O*(20), CH3O2X(49); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(20)=X(1)+CH3O2X(49) 3.234000e+23 0.000 67.054
433. OH*(12) + CH2O*(20) ⇔ O*(11) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = -11.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+CH2O*(20)=O*(11)+CH3OX(47) 1.814000e+20 0.000 9.685
436. X(1) + X(1) + CH4O2(201) ⇔ OH*(12) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(201), CH3O*(21); CH4O2(201), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(201)=OH*(12)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
437. X(1) + SX(202) ⇔ OH*(12) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -42.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(202), CH3O*(21); SX(202), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(202)=OH*(12)+CH3O*(21) 3.562000e+21 0.000 37.589
439. O*(11) + SX(186) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+10.5+11.9+12.6
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(66.9528,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 66.3 to 67.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 66.3 to 67.0 kJ/mol to match endothermicity of reaction. O*(11)+SX(186)=OH*(12)+CH3O2*(22) 2.348962e+14 1.215 16.002 DUPLICATE
440. O*(11) + SX(186) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.3+10.2+11.6
SurfaceArrhenius(A=(8.44854e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(186)=OH*(12)+CH3O2*(22) 8.448535e+14 1.381 35.330 DUPLICATE
441. X(1) + X(1) + CH4O3(203) ⇔ OH*(12) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.49
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -36.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(203), CH3O2*(22); CH4O3(203), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(203)=OH*(12)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
442. X(1) + SX(204) ⇔ OH*(12) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(204), CH3O2*(22); SX(204), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(204)=OH*(12)+CH3O2*(22) 3.562000e+21 0.000 37.589
443. H2O2X(193) + CH2O*(20) ⇔ OH*(12) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;HO-OH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.49
S298 (cal/mol*K) = -21.59
G298 (kcal/mol) = -29.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;HO-OH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(193)+CH2O*(20)=OH*(12)+CH3O2*(22) 6.761273e+13 1.181 22.574
446. H2O2X(193) + CH3X(57) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.18
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -52.72
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. H2O2X(193)+CH3X(57)=OH*(12)+CH3OH*(23) 2.000000e+17 0.000 0.000
447. OH*(12) + CH3OH*(23) ⇔ H2O*(13) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -38.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.53
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = -19.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -38.8 to 0.0 kJ/mol. OH*(12)+CH3OH*(23)=H2O*(13)+CH3OX(47) 3.000000e+17 0.000 0.000
448. OH*(12) + CH3OH*(23) ⇔ H*(10) + SX(186) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+13.0+13.1+13.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(9.80325,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.28
S298 (cal/mol*K) = 20.37
G298 (kcal/mol) = -2.79
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction. OH*(12)+CH3OH*(23)=H*(10)+SX(186) 3.000000e+17 0.000 2.343
449. H*(10) + SX(202) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -136.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -65.13
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = -59.17
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -136.3 to 0.0 kJ/mol. H*(10)+SX(202)=OH*(12)+CH3OH*(23) 1.000000e+17 0.000 0.000
450. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(100) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+8.0+10.1+11.2
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(107.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 25.73
S298 (cal/mol*K) = -17.97
G298 (kcal/mol) = 31.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(100) 1.352255e+14 1.181 25.731
451. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(101) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-8.5-0.9+2.9
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(425.32,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 101.65
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = 106.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(101) 1.352255e+14 1.181 101.654
452. H*(10) + SX(197) ⇔ H2O*(13) + HCOO*(17) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -166.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -79.45
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -80.00
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -166.2 to 0.0 kJ/mol. H*(10)+SX(197)=H2O*(13)+HCOO*(17) 1.000000e+17 0.000 0.000
453. H*(10) + SX(200) ⇔ H2O*(13) + COOH*(18) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+13.0+13.1+13.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(6.66794,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 2.4 to 6.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.17
S298 (cal/mol*K) = 14.84
G298 (kcal/mol) = -3.26
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 2.4 to 6.7 kJ/mol to match endothermicity of reaction. H*(10)+SX(200)=H2O*(13)+COOH*(18) 2.000000e+17 0.000 1.594
454. H2O*(13) + HCOOH*(19) ⇔ OH*(12) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+4.5+7.6+9.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(170.762,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.81
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = 42.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=OH*(12)+CH3O2X(50) 6.761273e+13 1.181 40.813
455. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+6.4+8.9+10.2
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(133.371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.88
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=H*(10)+SX(154) 6.761273e+13 1.181 31.876
456. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.5-7.9-0.6+3.1
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(407.248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 97.33
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = 98.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=H*(10)+SX(155) 6.761273e+13 1.181 97.335
457. H2O*(13) + CH2O*(20) ⇔ OH*(12) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.63
S298 (cal/mol*K) = -30.16
G298 (kcal/mol) = 12.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(20)=OH*(12)+CH3OX(47) 6.761273e+13 1.181 22.574
458. H2O*(13) + CH2O*(20) ⇔ H*(10) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-5.3+1.1+4.4
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(358.206,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.61
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 93.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(20)=H*(10)+CH3O2X(49) 6.761273e+13 1.181 85.613
459. H*(10) + SX(202) ⇔ H2O*(13) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -146.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.98
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = -64.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -146.4 to 0.0 kJ/mol. H*(10)+SX(202)=H2O*(13)+CH3O*(21) 1.000000e+17 0.000 0.000
460. OH*(12) + SX(186) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.19
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -2.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.0 to 0.0 kJ/mol. OH*(12)+SX(186)=H2O*(13)+CH3O2*(22) 2.000000e+17 0.000 0.000
461. H*(10) + SX(204) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -131.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.72
S298 (cal/mol*K) = -13.69
G298 (kcal/mol) = -58.64
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -131.2 to 0.0 kJ/mol. H*(10)+SX(204)=H2O*(13)+CH3O2*(22) 1.000000e+17 0.000 0.000
462. X(1) + X(1) + C2O2(205) ⇔ CO*(14) + CO*(14) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -105.22
S298 (cal/mol*K) = -72.20
G298 (kcal/mol) = -83.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2O2(205), CO*(14); C2O2(205), CO*(14); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+C2O2(205)=CO*(14)+CO*(14) 1.000e-02 0.000 10.000 STICK
463. SX(206) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -93.69
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -93.31
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(206), CO*(14); SX(206), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(206)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
464. X(1) + C2O2X(207) ⇔ CO*(14) + CO*(14) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -111.69
S298 (cal/mol*K) = -49.67
G298 (kcal/mol) = -96.89
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(207), CO*(14); C2O2X(207), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+C2O2X(207)=CO*(14)+CO*(14) 3.282000e+20 0.000 57.651
465. X(1) + SX(208) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.15
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -40.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(208), HCO*(16); SX(208), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(208)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
466. CO*(14) + HCO*(16) ⇔ X(1) + SX(209) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3+0.6+6.3+9.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(324.543,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 77.57
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = 78.69
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(209); CO*(14), SX(209); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(209) 3.799000e+21 0.000 77.568
467. O*(11) + SX(208) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.78
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -48.78
! Template reaction: Surface_Abstraction ! Flux pairs: SX(208), HCOO*(17); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(208)=CO*(14)+HCOO*(17) 3.298000e+21 0.000 0.000
469. X(1) + SX(103) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.58
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -36.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(103), HCOO*(17); SX(103), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(103)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
470. CO*(14) + HCOO*(17) ⇔ X(1) + SX(210) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+3.7+8.3+10.7
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(265.286,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 263.9 to 265.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.08
S298 (cal/mol*K) = 10.09
G298 (kcal/mol) = 60.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(210); CO*(14), SX(210); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 263.9 to 265.3 kJ/mol to match endothermicity of reaction. CO*(14)+HCOO*(17)=X(1)+SX(210) 3.799000e+21 0.000 63.405
472. X(1) + SX(211) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.31
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -31.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(211), COOH*(18); SX(211), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(211)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
473. CO*(14) + COOH*(18) ⇔ X(1) + SX(212) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+2.2+7.3+9.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(294.219,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 70.32
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = 71.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(212); CO*(14), SX(212); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+COOH*(18)=X(1)+SX(212) 3.799000e+21 0.000 70.320
474. CO*(14) + HCOOH*(19) ⇔ OH*(12) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+3.8+8.0+10.1
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(230.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 55.04
S298 (cal/mol*K) = 3.46
G298 (kcal/mol) = 54.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=OH*(12)+SX(208) 1.036968e+17 0.937 55.045
478. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+8.0+10.8+12.2
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(149.048,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 35.62
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 34.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=H*(10)+SX(211) 1.036968e+17 0.937 35.623
479. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(103) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.5+9.8+11.4
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(178.478,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW Ea raised from 177.5 to 178.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.43
S298 (cal/mol*K) = 10.26
G298 (kcal/mol) = 39.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW ! Ea raised from 177.5 to 178.5 kJ/mol to match endothermicity of reaction. CO*(14)+HCOOH*(19)=H*(10)+SX(103) 1.036968e+17 0.937 42.657
481. CO*(14) + CH2O*(20) ⇔ H*(10) + SX(208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.1+10.9+12.4
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(153.537,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 36.70
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 39.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(20)=H*(10)+SX(208) 2.073936e+17 0.937 36.696
482. O*(11) + SX(213) ⇔ CO*(14) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -11.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(213), CH3O*(21); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(213)=CO*(14)+CH3O*(21) 3.298000e+21 0.000 0.000
484. X(1) + SX(60) ⇔ CO*(14) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(60), CH3O*(21); SX(60), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(60)=CO*(14)+CH3O*(21) 1.460000e+24 -0.213 12.978
485. CO*(14) + CH3O*(21) ⇔ X(1) + SX(214) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+2.3+7.4+9.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(292.455,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 292.2 to 292.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.83
S298 (cal/mol*K) = 6.20
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(214); CO*(14), SX(214); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 292.2 to 292.5 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O*(21)=X(1)+SX(214) 3.799000e+21 0.000 69.898
486. O*(11) + SX(215) ⇔ CO*(14) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.46
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -14.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(215), CH3O2*(22); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(215)=CO*(14)+CH3O2*(22) 3.298000e+21 0.000 0.000
489. X(1) + SX(216) ⇔ CO*(14) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -9.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(216), CH3O2*(22); SX(216), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(216)=CO*(14)+CH3O2*(22) 1.460000e+24 -0.213 12.978
490. CO*(14) + CH3O2*(22) ⇔ X(1) + SX(217) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+3.9+8.5+10.7
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(261.81,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 258.7 to 261.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.82
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 62.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(217); CO*(14), SX(217); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 258.7 to 261.8 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2*(22)=X(1)+SX(217) 3.799000e+21 0.000 62.574
491. CO*(14) + CH3OH*(23) ⇔ OH*(12) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+9.2+11.6+12.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(126.24,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.17
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 30.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=OH*(12)+SX(213) 1.036968e+17 0.937 30.172
493. CO*(14) + CH3OH*(23) ⇔ COOH*(18) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.75
S298 (cal/mol*K) = 0.36
G298 (kcal/mol) = 12.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=COOH*(18)+CH3X(57) 1.036968e+17 0.937 29.088
494. CO*(14) + CH3OH*(23) ⇔ HCO*(16) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.36
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = 5.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=HCO*(16)+CH3OX(47) 3.110904e+17 0.937 29.088
495. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(215) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+9.2+11.7+13.0
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(136.369,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.59
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = 33.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(215) 3.110904e+17 0.937 32.593
496. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+8.7+11.3+12.6
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(136.022,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.51
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 32.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(60) 1.036968e+17 0.937 32.510
497. CO2*(15) + HCO*(16) ⇔ X(1) + SX(102) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+8.0+11.4+13.0
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(193.523,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 46.25
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = 47.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(102); CO2*(15), SX(102); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(102) 1.243000e+22 0.000 46.253
498. CO2*(15) + HCO*(16) ⇔ X(1) + SX(103) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+8.1+10.9+12.2
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(165.971,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 39.67
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = 39.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(103); CO2*(15), SX(103); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(103) 4.657475e+22 -0.635 39.668
499. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(104) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+10.3+13.0+14.3
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(155.308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.12
S298 (cal/mol*K) = 8.28
G298 (kcal/mol) = 34.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(104); CO2*(15), SX(104); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(104) 2.325841e+22 0.000 37.119
500. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(105) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+4.4+8.4+10.4
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(237.051,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 56.66
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = 56.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(105); CO2*(15), SX(105); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(105) 4.657475e+22 -0.635 56.657
501. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(102) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+4.3+8.4+10.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(233.799,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 55.88
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = 55.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+SX(102) 3.628000e+20 0.000 55.879
502. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(103) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+5.8+9.4+11.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(206.247,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 49.29
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = 47.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+SX(103) 3.628000e+20 0.000 49.294
503. CO2*(15) + COOH*(18) ⇔ X(1) + SX(106) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+10.7+13.2+14.4
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(141.399,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 33.80
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = 35.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(106); CO2*(15), SX(106); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(106) 1.243000e+22 0.000 33.795
504. CO2*(15) + COOH*(18) ⇔ X(1) + SX(107) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+9.4+11.8+12.9
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(140.224,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 32.42
S298 (cal/mol*K) = -1.37
G298 (kcal/mol) = 32.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(107); CO2*(15), SX(107); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(107) 4.657475e+22 -0.635 33.514
505. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(100) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.8+14.7+15.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(51.9771,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.42
S298 (cal/mol*K) = -11.23
G298 (kcal/mol) = 15.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(100) 3.628000e+20 0.000 12.423
506. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(101) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.1-2.7+3.7+6.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(369.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 88.35
S298 (cal/mol*K) = -9.23
G298 (kcal/mol) = 91.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(101) 3.628000e+20 0.000 88.346
507. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(102) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8+0.4+5.0+7.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(247.463,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 59.14
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = 60.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=OH*(12)+SX(102) 6.761273e+13 1.181 59.145
509. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(100) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.00
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = 21.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(100) 6.761273e+13 1.181 22.574
511. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(106) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+5.3+8.2+9.7
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(155.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.11
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = 38.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(106) 6.761273e+13 1.181 37.109
512. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(104) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+5.3+8.2+9.7
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(154.664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 36.97
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 37.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(104) 6.761273e+13 1.181 36.966
513. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+1.9+5.9+8.0
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(219.911,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 52.56
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = 52.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=OH*(12)+SX(103) 6.761273e+13 1.181 52.560
515. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(101) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-7.6-0.4+3.2
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(401.324,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 95.92
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = 97.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(101) 6.761273e+13 1.181 95.919
517. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+5.6+8.4+9.8
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(149.512,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.73
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = 36.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(107) 6.761273e+13 1.181 35.734
518. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(105) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+0.9+5.3+7.5
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(238.356,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 236.4 to 238.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.50
S298 (cal/mol*K) = -9.49
G298 (kcal/mol) = 59.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 236.4 to 238.4 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(105) 6.761273e+13 1.181 56.969
520. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(102) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+4.8+7.9+9.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(170.692,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.80
S298 (cal/mol*K) = -18.11
G298 (kcal/mol) = 46.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(20)=H*(10)+SX(102) 1.352255e+14 1.181 40.796
522. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(143.14,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 34.21
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 38.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(20)=H*(10)+SX(103) 1.352255e+14 1.181 34.211
523. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(108) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+15.6+16.5+17.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(53.2092,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 12.72
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = 13.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(108); CO2*(15), SX(108); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(108) 2.325841e+22 0.000 12.717
524. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(109) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.9+7.4+9.6
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(265.311,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 63.41
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = 64.11
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(109); CO2*(15), SX(109); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(109) 4.657475e+22 -0.635 63.411
525. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(218) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = 10.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(218) 3.628000e+20 0.000 9.685
526. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+11.0+12.9+13.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(106.462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 25.45
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = 26.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(60) 3.628000e+20 0.000 25.445
527. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(110) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 4.71
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = 8.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(110); CO2*(15), SX(110); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(22)=X(1)+SX(110) 2.325841e+22 0.000 11.530
528. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(111) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+4.6+8.5+10.5
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(233.531,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 231.8 to 233.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.40
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = 58.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(111); CO2*(15), SX(111); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 231.8 to 233.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=X(1)+SX(111) 4.657475e+22 -0.635 55.815
529. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(219) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.72
S298 (cal/mol*K) = -11.64
G298 (kcal/mol) = 11.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(22)=O*(11)+SX(219) 3.628000e+20 0.000 9.685
530. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(216) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+12.8+14.1+14.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(71.6643,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 70.6 to 71.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.88
S298 (cal/mol*K) = -14.08
G298 (kcal/mol) = 21.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 70.6 to 71.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=O*(11)+SX(216) 3.628000e+20 0.000 17.128
531. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(218) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.8+9.8+10.9
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(107.459,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 25.68
S298 (cal/mol*K) = -13.54
G298 (kcal/mol) = 29.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=OH*(12)+SX(218) 6.761273e+13 1.181 25.683
533. CO2*(15) + CH3OH*(23) ⇔ CHO3X(100) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+7.9+9.9+11.0
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(105.323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 25.17
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = 28.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=CHO3X(100)+CH3X(57) 6.761273e+13 1.181 25.173
534. CO2*(15) + CH3OH*(23) ⇔ HCOO*(17) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.9+10.8+11.7
SurfaceArrhenius(A=(2.02838e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 1.44
S298 (cal/mol*K) = -25.38
G298 (kcal/mol) = 9.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=HCOO*(17)+CH3OX(47) 2.028382e+14 1.181 22.574
535. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(219) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+8.0+10.1+11.3
SurfaceArrhenius(A=(2.02838e+10,'m^2/(mol*s)'), n=1.18055, Ea=(112.361,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.85
S298 (cal/mol*K) = -11.65
G298 (kcal/mol) = 30.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(219) 2.028382e+14 1.181 26.855
536. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(108) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.6+9.7+10.8
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(110.861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.50
S298 (cal/mol*K) = -14.48
G298 (kcal/mol) = 30.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(108) 6.761273e+13 1.181 26.496
537. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+4.1+7.4+9.1
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(178.421,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 42.64
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 45.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=OH*(12)+SX(60) 6.761273e+13 1.181 42.644
539. CO2*(15) + CH3OH*(23) ⇔ CHO3X(101) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.2-8.7-1.1+2.7
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(422.986,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 101.10
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = 103.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=CHO3X(101)+CH3X(57) 6.761273e+13 1.181 101.096
540. CO2*(15) + CH3OH*(23) ⇔ COOH*(18) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.9+10.8+11.7
SurfaceArrhenius(A=(2.02838e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 4.91
S298 (cal/mol*K) = -15.66
G298 (kcal/mol) = 9.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=COOH*(18)+CH3OX(47) 2.028382e+14 1.181 22.574
541. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+6.0+8.8+10.3
SurfaceArrhenius(A=(2.02838e+10,'m^2/(mol*s)'), n=1.18055, Ea=(150.709,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 36.02
S298 (cal/mol*K) = -14.09
G298 (kcal/mol) = 40.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(216) 2.028382e+14 1.181 36.020
542. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(109) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.7-3.5+2.3+5.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(322.963,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 77.19
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = 81.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(109) 6.761273e+13 1.181 77.190
543. X(1) + X(1) + C2H2O2(70) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -23.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O2(70), HCO*(16); C2H2O2(70), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O2(70)=HCO*(16)+HCO*(16) 1.600e-02 0.000 0.000 STICK
544. HCO*(16) + HCO*(16) ⇔ X(1) + SX(220) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7+0.6+6.0+8.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(311.912,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 74.55
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 75.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(220); HCO*(16), SX(220); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(220) 7.620000e+20 0.000 74.549
545. X(1) + SX(221) ⇔ HCO*(16) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.83
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -36.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(221), HCO*(16); SX(221), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(221)=HCO*(16)+HCO*(16) 3.562000e+21 0.000 37.589
546. O*(11) + SX(221) ⇔ HCO*(16) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.46
S298 (cal/mol*K) = -15.83
G298 (kcal/mol) = -44.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(221)=HCO*(16)+HCOO*(17) 2.810000e+24 -0.101 22.156
547. X(1) + X(1) + C2H2O3(71) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -23.45
S298 (cal/mol*K) = -46.08
G298 (kcal/mol) = -9.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(71), HCO*(16); C2H2O3(71), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(71)=HCO*(16)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
548. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(222) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.6-3.8+3.1+6.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(396.764,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 94.83
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = 94.20
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(222); HCO*(16), SX(222); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCOO*(17)=X(1)+SX(222) 7.620000e+20 0.000 94.829
549. X(1) + SX(223) ⇔ HCO*(16) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -17.47
S298 (cal/mol*K) = -12.94
G298 (kcal/mol) = -13.61
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(223), HCOO*(17); SX(223), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(223)=HCO*(16)+HCOO*(17) 7.124000e+21 0.000 37.589
552. X(1) + X(1) + C2H2O3(72) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -32.08
G298 (kcal/mol) = -11.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(72), COOH*(18); C2H2O3(72), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(72)=HCO*(16)+COOH*(18) 1.600e-02 0.000 0.000 STICK
553. HCO*(16) + COOH*(18) ⇔ X(1) + SX(224) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7+2.1+7.0+9.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(282.823,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 67.60
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = 69.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(224); HCO*(16), SX(224); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(224) 7.620000e+20 0.000 67.596
554. HCO*(16) + COOH*(18) ⇔ X(1) + SX(225) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+5.9+9.6+11.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(210.001,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 50.19
S298 (cal/mol*K) = -10.49
G298 (kcal/mol) = 53.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(225); COOH*(18), SX(225); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(225) 7.620000e+20 0.000 50.191
555. X(1) + SX(226) ⇔ HCO*(16) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -28.20
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -24.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(226), COOH*(18); SX(226), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(226)=HCO*(16)+COOH*(18) 3.562000e+21 0.000 37.589
556. OH*(12) + SX(221) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -110.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.73
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -49.98
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -110.3 to 0.0 kJ/mol. OH*(12)+SX(221)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
559. H*(10) + SX(226) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -65.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -31.51
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -28.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -65.9 to 0.0 kJ/mol. H*(10)+SX(226)=HCO*(16)+HCOOH*(19) 1.000000e+17 0.000 0.000
560. H*(10) + SX(223) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.32
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -16.74
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.2 to 0.0 kJ/mol. H*(10)+SX(223)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
561. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(156) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.4+13.8+14.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(135.646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 135.3 to 135.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.34
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = 30.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(156); HCOOH*(19), SX(156); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 135.3 to 135.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(156) 3.061600e+22 0.000 32.420
562. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(157) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+14.4+16.1+16.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(98.4975,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 97.3 to 98.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.26
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 22.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(157); HCOOH*(19), SX(157); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 97.3 to 98.5 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(157) 3.234000e+23 0.000 23.541
563. HCO*(16) + HCOOH*(19) ⇔ CO*(14) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+12.3+13.6+14.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(75.0078,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 17.93
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 17.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOOH*(19)=CO*(14)+CH3O2X(50) 1.814000e+20 0.000 17.927
564. H*(10) + SX(221) ⇔ HCO*(16) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.38
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -35.84
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.9 to 0.0 kJ/mol. H*(10)+SX(221)=HCO*(16)+CH2O*(20) 2.000000e+17 0.000 0.000
565. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(130) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+10.4+13.1+14.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(155.351,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.13
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 43.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(130); CH2O*(20), SX(130); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(130) 3.061600e+22 0.000 37.130
566. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(59) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.54
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = 16.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(59); CH2O*(20), SX(59); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(59) 3.234000e+23 0.000 18.910
567. HCO*(16) + CH2O*(20) ⇔ CO*(14) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.26
S298 (cal/mol*K) = -23.91
G298 (kcal/mol) = -12.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+CH2O*(20)=CO*(14)+CH3OX(47) 1.814000e+20 0.000 9.685
568. O*(11) + SX(227) ⇔ HCO*(16) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.35
S298 (cal/mol*K) = -26.38
G298 (kcal/mol) = 8.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(227)=HCO*(16)+CH3O*(21) 1.405000e+24 -0.101 22.156
569. HCO*(16) + CH3O*(21) ⇔ X(1) + SX(228) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-5.8+1.8+5.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(434.073,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 103.75
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 104.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(228); HCO*(16), SX(228); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(21)=X(1)+SX(228) 7.620000e+20 0.000 103.746
570. X(1) + SX(62) ⇔ HCO*(16) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -0.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(62), CH3O*(21); SX(62), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(62)=HCO*(16)+CH3O*(21) 3.562000e+21 0.000 37.589
572. O*(11) + SX(229) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -8.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(229)=HCO*(16)+CH3O2*(22) 1.405000e+24 -0.101 22.156
573. CO*(14) + SX(186) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.69
S298 (cal/mol*K) = -18.25
G298 (kcal/mol) = 22.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(186)=HCO*(16)+CH3O2*(22) 2.073936e+17 0.937 29.088
574. X(1) + X(1) + C2H4O3(92) ⇔ HCO*(16) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(33.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 17.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(92), HCO*(16); C2H4O3(92), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(92)=HCO*(16)+CH3O2*(22) 8.000e-03 0.000 8.119 STICK
575. HCO*(16) + CH3O2*(22) ⇔ X(1) + SX(230) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.7+3.2+6.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(393.093,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.58
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 96.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(230); HCO*(16), SX(230); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(22)=X(1)+SX(230) 7.620000e+20 0.000 93.951
576. X(1) + SX(231) ⇔ HCO*(16) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 11.36
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 17.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(231), CH3O2*(22); SX(231), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(231)=HCO*(16)+CH3O2*(22) 3.562000e+21 0.000 37.589
579. OH*(12) + SX(227) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -35.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = -19.75
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.2 to 0.0 kJ/mol. OH*(12)+SX(227)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
581. HCOOH*(19) + CH3X(57) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -10.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.18
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -6.63
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.8 to 0.0 kJ/mol. HCOOH*(19)+CH3X(57)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
582. CH2O*(20) + CH3OX(47) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.55
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -4.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.6 to 0.0 kJ/mol. CH2O*(20)+CH3OX(47)=HCO*(16)+CH3OH*(23) 2.000000e+17 0.000 0.000
583. H*(10) + SX(229) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -54.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.94
S298 (cal/mol*K) = 4.15
G298 (kcal/mol) = -27.17
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -54.3 to 0.0 kJ/mol. H*(10)+SX(229)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
584. H*(10) + SX(62) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.38
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -17.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.3 to 0.0 kJ/mol. H*(10)+SX(62)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
585. O*(11) + SX(223) ⇔ HCOO*(17) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.6+11.9+12.7
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.10
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = -21.52
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(223)=HCOO*(17)+HCOO*(17) 2.348962e+14 1.215 15.738
586. X(1) + X(1) + C2H2O4(90) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -40.44
S298 (cal/mol*K) = -48.82
G298 (kcal/mol) = -25.89
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(90), HCOO*(17); C2H2O4(90), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(90)=HCOO*(17)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
587. X(1) + SX(232) ⇔ HCOO*(17) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -34.46
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -29.79
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(232), HCOO*(17); SX(232), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(232)=HCOO*(17)+HCOO*(17) 3.562000e+21 0.000 37.589
588. CO*(14) + SX(197) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -66.15
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -64.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(197)=COOH*(18)+HCOO*(17) 1.036968e+17 0.937 29.088
589. O*(11) + SX(226) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.83
S298 (cal/mol*K) = -16.95
G298 (kcal/mol) = -32.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(226)=COOH*(18)+HCOO*(17) 1.405000e+24 -0.101 22.156
590. X(1) + X(1) + C2H2O4(91) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -2.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(91), COOH*(18); C2H2O4(91), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(91)=COOH*(18)+HCOO*(17) 8.000e-03 0.000 0.000 STICK
591. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(233) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.1-4.6+2.6+6.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(411.44,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 98.34
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 98.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(233); COOH*(18), SX(233); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+HCOO*(17)=X(1)+SX(233) 7.620000e+20 0.000 98.337
592. X(1) + SX(234) ⇔ COOH*(18) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.22
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = -6.41
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(234), COOH*(18); SX(234), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(234)=COOH*(18)+HCOO*(17) 3.562000e+21 0.000 37.589
595. OH*(12) + SX(223) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -63.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -30.36
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -26.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -63.5 to 0.0 kJ/mol. OH*(12)+SX(223)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
596. HCO*(16) + SX(197) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -154.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.72
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = -70.69
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -154.2 to 0.0 kJ/mol. HCO*(16)+SX(197)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
598. H*(10) + SX(234) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.54
S298 (cal/mol*K) = -11.47
G298 (kcal/mol) = -10.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.3 to 0.0 kJ/mol. H*(10)+SX(234)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
599. H*(10) + SX(232) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -32.92
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.8 to 0.0 kJ/mol. H*(10)+SX(232)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
600. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(158) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+11.8+14.0+15.1
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(125.785,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 125.2 to 125.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.93
S298 (cal/mol*K) = 15.34
G298 (kcal/mol) = 25.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(158); HCOOH*(19), SX(158); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 125.2 to 125.8 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(158) 2.176000e+22 0.000 30.063
601. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(159) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7+3.9+9.1+11.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(299.021,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 298.8 to 299.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.40
S298 (cal/mol*K) = 11.66
G298 (kcal/mol) = 67.93
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(159); HCOOH*(19), SX(159); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 298.8 to 299.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(159) 3.234000e+23 0.000 71.468
602. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(156) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+7.1+10.1+11.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(175.595,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.97
S298 (cal/mol*K) = 13.29
G298 (kcal/mol) = 38.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(156) 1.814000e+20 0.000 41.968
603. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(157) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+9.1+11.5+12.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(137.587,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 32.88
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = 30.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(157) 1.814000e+20 0.000 32.884
604. H*(10) + SX(223) ⇔ HCOO*(17) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -12.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.1 to 0.0 kJ/mol. H*(10)+SX(223)=HCOO*(17)+CH2O*(20) 2.000000e+17 0.000 0.000
605. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(131) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.7+15.9+16.5
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(70.576,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.87
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = 18.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(131); CH2O*(20), SX(131); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(131) 2.176000e+22 0.000 16.868
606. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(132) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+6.4+10.8+13.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(250.433,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 59.85
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = 61.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(132); CH2O*(20), SX(132); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(132) 3.234000e+23 0.000 59.855
607. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(130) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.0+9.4+11.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(195.626,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.76
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = 51.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(130) 1.814000e+20 0.000 46.756
608. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(59) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+11.9+13.3+14.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(84.3958,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.17
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 24.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(59) 1.814000e+20 0.000 20.171
609. HCOO*(17) + CH3O*(21) ⇔ O*(11) + SX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(28.5951,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C-3R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 12.23
S298 (cal/mol*K) = 12.94
G298 (kcal/mol) = 8.37
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C-3R;*=O] ! family: Surface_Abstraction_vdW ! metal: None HCOO*(17)+CH3O*(21)=O*(11)+SX(62) 2.356000e+20 0.000 28.595 DUPLICATE
610. HCOO*(17) + CH3O*(21) ⇔ O*(11) + SX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(28.5951,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C=R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 12.23
S298 (cal/mol*K) = 12.94
G298 (kcal/mol) = 8.37
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C=R;*=O] ! family: Surface_Abstraction_vdW ! metal: None HCOO*(17)+CH3O*(21)=O*(11)+SX(62) 2.356000e+20 0.000 28.595 DUPLICATE
611. X(1) + X(1) + S(123) ⇔ HCOO*(17) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -47.19
S298 (cal/mol*K) = -44.93
G298 (kcal/mol) = -33.80
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(123), CH3O*(21); S(123), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(123)=HCOO*(17)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
612. X(1) + SX(235) ⇔ HCOO*(17) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -44.79
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -33.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(235), CH3O*(21); SX(235), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(235)=HCOO*(17)+CH3O*(21) 3.562000e+21 0.000 37.589
614. O*(11) + SX(231) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = 9.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(231)=HCOO*(17)+CH3O2*(22) 1.174481e+14 1.215 15.738 DUPLICATE
615. O*(11) + SX(231) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = 9.57
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(231)=HCOO*(17)+CH3O2*(22) 1.174481e+14 1.215 15.738 DUPLICATE
616. X(1) + X(1) + S(144) ⇔ HCOO*(17) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -39.18
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -28.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(144), CH3O2*(22); S(144), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(144)=HCOO*(17)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
617. X(1) + SX(236) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.78
S298 (cal/mol*K) = -29.67
G298 (kcal/mol) = -27.94
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(236), CH3O2*(22); SX(236), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(236)=HCOO*(17)+CH3O2*(22) 3.562000e+21 0.000 37.589
618. CO2*(15) + SX(186) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.78
S298 (cal/mol*K) = -39.36
G298 (kcal/mol) = 25.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(186)=HCOO*(17)+CH3O2*(22) 1.352255e+14 1.181 22.574
619. CH2O*(20) + SX(197) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -60.20
S298 (cal/mol*K) = -21.94
G298 (kcal/mol) = -53.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(197)=HCOO*(17)+CH3O2*(22) 3.380637e+13 1.181 22.574
621. OH*(12) + SX(62) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -61.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = -6.31
G298 (kcal/mol) = -27.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -61.6 to 0.0 kJ/mol. OH*(12)+SX(62)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
623. SX(197) + CH3X(57) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -165.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -78.90
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -77.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -165.1 to 0.0 kJ/mol. SX(197)+CH3X(57)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
624. HCOOH*(19) + CH3OX(47) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+12.9+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(1.99091,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -0.5 to 0.0 kJ/mol. Ea raised from 0.0 to 2.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.25
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -0.19
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -0.5 to 0.0 kJ/mol. ! Ea raised from 0.0 to 2.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OX(47)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.476
625. H*(10) + SX(231) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.40
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -9.57
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.4 to 0.0 kJ/mol. H*(10)+SX(231)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
626. H*(10) + SX(235) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -122.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -58.57
S298 (cal/mol*K) = -26.96
G298 (kcal/mol) = -50.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -122.5 to 0.0 kJ/mol. H*(10)+SX(235)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
627. CO*(14) + SX(200) ⇔ COOH*(18) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.48
S298 (cal/mol*K) = 8.11
G298 (kcal/mol) = 12.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(200)=COOH*(18)+COOH*(18) 2.073936e+17 0.937 29.088
628. X(1) + X(1) + S(237) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.43
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = 0.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(237), COOH*(18); S(237), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(237)=COOH*(18)+COOH*(18) 1.600e-02 0.000 0.000 STICK
629. COOH*(18) + COOH*(18) ⇔ X(1) + SX(238) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+7.5+10.6+12.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(179.678,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 42.94
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = 46.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(238); COOH*(18), SX(238); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(238) 7.620000e+20 0.000 42.944
630. X(1) + SX(239) ⇔ COOH*(18) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.45
S298 (cal/mol*K) = 3.92
G298 (kcal/mol) = -3.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(239), COOH*(18); SX(239), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(239)=COOH*(18)+COOH*(18) 3.562000e+21 0.000 37.589
631. OH*(12) + SX(226) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -86.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -41.09
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = -38.01
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -86.0 to 0.0 kJ/mol. OH*(12)+SX(226)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
632. COOH*(18) + HCOOH*(19) ⇔ HCO*(16) + SX(200) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -14.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.90
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = -6.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.4 to 0.0 kJ/mol. COOH*(18)+HCOOH*(19)=HCO*(16)+SX(200) 1.000000e+17 0.000 0.000
633. H*(10) + SX(239) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = 5.23
G298 (kcal/mol) = -7.32
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.1 to 0.0 kJ/mol. H*(10)+SX(239)=COOH*(18)+HCOOH*(19) 2.000000e+17 0.000 0.000
634. H*(10) + SX(234) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = -9.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.1 to 0.0 kJ/mol. H*(10)+SX(234)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
635. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(160) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+14.5+15.8+16.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(75.9955,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.16
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = 16.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(160); HCOOH*(19), SX(160); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(160) 3.061600e+22 0.000 18.163
636. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(161) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.01
S298 (cal/mol*K) = 0.94
G298 (kcal/mol) = 15.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(161); HCOOH*(19), SX(161); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(161) 3.234000e+23 0.000 18.910
637. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+12.2+13.6+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(77.6912,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.57
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = 17.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(154) 1.814000e+20 0.000 18.569
638. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(155) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.5-2.1+4.0+7.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(351.569,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 84.03
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = 83.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(155) 1.814000e+20 0.000 84.027
639. H*(10) + SX(226) ⇔ COOH*(18) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.74
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -23.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.6 to 0.0 kJ/mol. H*(10)+SX(226)=COOH*(18)+CH2O*(20) 1.000000e+17 0.000 0.000
640. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(133) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+12.9+14.8+15.7
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(107.04,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.58
S298 (cal/mol*K) = -18.98
G298 (kcal/mol) = 31.24
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(133); CH2O*(20), SX(133); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(133) 3.061600e+22 0.000 25.583
641. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(134) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -22.81
G298 (kcal/mol) = 10.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(134); CH2O*(20), SX(134); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(134) 3.234000e+23 0.000 18.910
642. COOH*(18) + CH2O*(20) ⇔ CO*(14) + CH3O2X(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+0.5+5.7+8.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(302.526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 72.31
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 77.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(20)=CO*(14)+CH3O2X(49) 1.814000e+20 0.000 72.305
643. O*(11) + SX(240) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -24.36
G298 (kcal/mol) = 22.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(240)=COOH*(18)+CH3O*(21) 1.405000e+24 -0.101 22.156
644. CO*(14) + SX(202) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -49.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(202)=COOH*(18)+CH3O*(21) 1.036968e+17 0.937 29.088
645. X(1) + X(1) + S(241) ⇔ COOH*(18) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(35.5873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 35.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.20
S298 (cal/mol*K) = -34.21
G298 (kcal/mol) = 18.40
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(241), COOH*(18); S(241), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 35.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(241)=COOH*(18)+CH3O*(21) 8.000e-03 0.000 8.506 STICK
646. COOH*(18) + CH3O*(21) ⇔ X(1) + SX(242) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.1-6.1+1.6+5.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(439.701,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 105.09
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 106.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(242); COOH*(18), SX(242); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH3O*(21)=X(1)+SX(242) 7.620000e+20 0.000 105.091
647. X(1) + SX(243) ⇔ COOH*(18) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.35
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = 5.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(243), CH3O*(21); SX(243), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(243)=COOH*(18)+CH3O*(21) 3.562000e+21 0.000 37.589
649. O*(11) + SX(244) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.05
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = 4.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(244)=COOH*(18)+CH3O2*(22) 1.405000e+24 -0.101 22.156
650. CO*(14) + SX(204) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.41
S298 (cal/mol*K) = -20.42
G298 (kcal/mol) = -43.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(204)=COOH*(18)+CH3O2*(22) 1.036968e+17 0.937 29.088
651. X(1) + X(1) + S(245) ⇔ COOH*(18) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(66.2315,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.21
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = 23.92
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(245), COOH*(18); S(245), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(245)=COOH*(18)+CH3O2*(22) 8.000e-03 0.000 15.830 STICK
652. COOH*(18) + CH3O2*(22) ⇔ X(1) + SX(246) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.6-4.3+2.7+6.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(406.257,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 406.2 to 406.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.08
S298 (cal/mol*K) = -13.54
G298 (kcal/mol) = 101.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(246); COOH*(18), SX(246); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 406.2 to 406.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(22)=X(1)+SX(246) 7.620000e+20 0.000 97.098
653. X(1) + SX(247) ⇔ COOH*(18) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.61
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 24.26
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(247), CH3O2*(22); SX(247), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(247)=COOH*(18)+CH3O2*(22) 3.562000e+21 0.000 37.589
654. CO2*(15) + SX(186) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.25
S298 (cal/mol*K) = -29.64
G298 (kcal/mol) = 26.08
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(186)=COOH*(18)+CH3O2*(22) 1.352255e+14 1.181 22.574
655. CH2O*(20) + SX(200) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.42
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = 23.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(200)=COOH*(18)+CH3O2*(22) 6.761273e+13 1.181 22.574
657. COOH*(18) + CH3OH*(23) ⇔ OH*(12) + SX(240) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(4.28668,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 2.05
S298 (cal/mol*K) = 17.73
G298 (kcal/mol) = -3.24
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW COOH*(18)+CH3OH*(23)=OH*(12)+SX(240) 1.000000e+17 0.000 1.025
659. SX(200) + CH3X(57) ⇔ COOH*(18) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.7+12.9+13.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(11.4631,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 3.6 to 11.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = 7.75
G298 (kcal/mol) = -0.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 3.6 to 11.5 kJ/mol to match endothermicity of reaction. SX(200)+CH3X(57)=COOH*(18)+CH3OH*(23) 2.000000e+17 0.000 2.740
660. COOH*(18) + CH3OH*(23) ⇔ HCOOH*(19) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.22
S298 (cal/mol*K) = -9.52
G298 (kcal/mol) = -0.38
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.7 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=HCOOH*(19)+CH3OX(47) 3.000000e+17 0.000 0.000
661. H*(10) + SX(244) ⇔ COOH*(18) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.09
S298 (cal/mol*K) = 2.31
G298 (kcal/mol) = -14.78
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.5 to 0.0 kJ/mol. H*(10)+SX(244)=COOH*(18)+CH3OH*(23) 1.000000e+17 0.000 0.000
662. H*(10) + SX(243) ⇔ COOH*(18) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.43
S298 (cal/mol*K) = 5.67
G298 (kcal/mol) = -11.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.7 to 0.0 kJ/mol. H*(10)+SX(243)=COOH*(18)+CH3OH*(23) 1.000000e+17 0.000 0.000
663. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+3.2+6.7+8.5
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(189.259,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 45.23
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = 43.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(156) 3.380637e+13 1.181 45.234
664. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+7.4+9.5+10.6
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(109.375,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = 23.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(154) 3.380637e+13 1.181 26.141
665. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(160) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.48
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 20.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=H*(10)+SX(160) 3.380637e+13 1.181 22.574
666. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(158) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.4+8.9+10.1
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(127.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 124.6 to 127.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.77
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = 28.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 124.6 to 127.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(158) 3.380637e+13 1.181 30.386
667. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(157) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+5.1+8.0+9.5
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(151.766,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 151.3 to 151.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.15
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 35.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 151.3 to 151.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(157) 3.380637e+13 1.181 36.273
668. HCOOH*(19) + HCOOH*(19) ⇔ HCOO*(17) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.03
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = 23.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCOO*(17)+CH3O2X(50) 3.380637e+13 1.181 22.574
669. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.3-6.9-0.1+3.4
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(383.252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 91.60
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = 89.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(155) 3.380637e+13 1.181 91.600
670. HCOOH*(19) + HCOOH*(19) ⇔ COOH*(18) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+7.5+9.6+10.6
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(106.839,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 family: Surface_Dual_Adsorption_vdW Ea raised from 106.7 to 106.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.50
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = 23.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 106.7 to 106.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=COOH*(18)+CH3O2X(50) 3.380637e+13 1.181 25.535
671. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(161) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.32
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 19.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=H*(10)+SX(161) 3.380637e+13 1.181 22.574
672. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(159) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-2.6+2.8+5.6
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(300.371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 298.1 to 300.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.25
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 71.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 298.1 to 300.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(159) 3.380637e+13 1.181 71.790
674. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+7.5+9.7+10.8
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(112.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.89
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = 29.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(156) 6.761273e+13 1.181 26.885
675. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.73
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 19.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(50) 6.761273e+13 1.181 22.574
676. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(157) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = 21.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(157) 6.761273e+13 1.181 22.574
677. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(130) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1+2.1+6.0+8.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(209.29,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 50.02
S298 (cal/mol*K) = -20.91
G298 (kcal/mol) = 56.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=OH*(12)+SX(130) 3.380637e+13 1.181 50.022
678. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+7.9+9.9+10.9
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(98.0598,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.44
S298 (cal/mol*K) = -21.37
G298 (kcal/mol) = 29.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=OH*(12)+SX(59) 3.380637e+13 1.181 23.437
679. CH2O*(20) + HCOOH*(19) ⇔ HCOO*(17) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -15.15
S298 (cal/mol*K) = -28.38
G298 (kcal/mol) = -6.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCOO*(17)+CH3OX(47) 3.380637e+13 1.181 22.574
681. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.2-4.4+1.6+4.7
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(334.21,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 79.88
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = 83.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(49) 3.380637e+13 1.181 79.878
682. CH2O*(20) + HCOOH*(19) ⇔ COOH*(18) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -11.68
S298 (cal/mol*K) = -18.67
G298 (kcal/mol) = -6.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=COOH*(18)+CH3OX(47) 3.380637e+13 1.181 22.574
683. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(133) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+6.8+9.1+10.3
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(120.905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.90
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = 34.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(133) 3.380637e+13 1.181 28.897
684. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(134) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.17
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 14.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(134) 3.380637e+13 1.181 22.574
685. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(131) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.71
S298 (cal/mol*K) = -17.04
G298 (kcal/mol) = 21.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(131) 3.380637e+13 1.181 22.574
686. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(132) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-0.1+4.5+6.9
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(251.766,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 249.8 to 251.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.70
S298 (cal/mol*K) = -16.19
G298 (kcal/mol) = 64.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 249.8 to 251.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(132) 3.380637e+13 1.181 60.174
687. OH*(12) + SX(62) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -32.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.49
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -13.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.4 to 0.0 kJ/mol. OH*(12)+SX(62)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
688. HCO*(16) + SX(202) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -134.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -64.25
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = -55.23
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -134.4 to 0.0 kJ/mol. HCO*(16)+SX(202)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
689. HCOOH*(19) + CH3O*(21) ⇔ H*(10) + SX(243) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -2.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.04
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.2 to 0.0 kJ/mol. HCOOH*(19)+CH3O*(21)=H*(10)+SX(243) 1.000000e+17 0.000 0.000
690. H*(10) + SX(235) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -93.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -44.64
S298 (cal/mol*K) = -26.98
G298 (kcal/mol) = -36.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -93.4 to 0.0 kJ/mol. H*(10)+SX(235)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
691. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(162) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+14.0+15.5+16.2
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(82.5233,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 16.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(162); HCOOH*(19), SX(162); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(162) 2.176000e+22 0.000 19.724
692. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(163) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7+2.4+8.1+11.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(327.011,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.16
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 75.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(163); HCOOH*(19), SX(163); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(163) 3.234000e+23 0.000 78.157
693. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(248) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.50
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 3.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(248) 1.814000e+20 0.000 9.685
694. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(171) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+12.9+13.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(95.3908,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 22.80
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = 22.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(171) 1.814000e+20 0.000 22.799
695. HCOOH*(19) + CH3O2*(22) ⇔ OH*(12) + SX(231) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(7.87414,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from 3.2 to 7.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.53
S298 (cal/mol*K) = 19.67
G298 (kcal/mol) = -4.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 3.2 to 7.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=OH*(12)+SX(231) 1.000000e+17 0.000 1.882
696. HCOOH*(19) + CH3O2*(22) ⇔ HCOO*(17) + SX(186) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -26.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.59
S298 (cal/mol*K) = 13.78
G298 (kcal/mol) = -16.69
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.3 to 0.0 kJ/mol. HCOOH*(19)+CH3O2*(22)=HCOO*(17)+SX(186) 1.000000e+17 0.000 0.000
697. HCO*(16) + SX(204) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -119.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.98
S298 (cal/mol*K) = -25.67
G298 (kcal/mol) = -49.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.2 to 0.0 kJ/mol. HCO*(16)+SX(204)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
698. HCOOH*(19) + CH3O2*(22) ⇔ COOH*(18) + SX(186) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -19.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = 23.50
G298 (kcal/mol) = -16.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.1 to 0.0 kJ/mol. HCOOH*(19)+CH3O2*(22)=COOH*(18)+SX(186) 1.000000e+17 0.000 0.000
699. HCOOH*(19) + CH3O2*(22) ⇔ H*(10) + SX(247) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 17.65
G298 (kcal/mol) = -20.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.0 to 0.0 kJ/mol. HCOOH*(19)+CH3O2*(22)=H*(10)+SX(247) 1.000000e+17 0.000 0.000
700. H*(10) + SX(236) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -76.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -36.63
S298 (cal/mol*K) = -18.65
G298 (kcal/mol) = -31.07
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -76.6 to 0.0 kJ/mol. H*(10)+SX(236)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
701. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(164) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.6+16.5+17.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(51.7361,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 49.0 to 51.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.72
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 11.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(164); HCOOH*(19), SX(164); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 49.0 to 51.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(164) 2.176000e+22 0.000 12.365
702. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(165) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+4.1+9.2+11.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(295.545,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 293.5 to 295.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.15
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 70.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(165); HCOOH*(19), SX(165); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 293.5 to 295.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(165) 3.234000e+23 0.000 70.637
703. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = 4.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O2*(22)=O*(11)+SX(249) 1.814000e+20 0.000 9.685
704. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(250) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+13.0+14.1+14.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(63.1057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 61.4 to 63.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 16.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 61.4 to 63.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=O*(11)+SX(250) 1.814000e+20 0.000 15.083
705. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(248) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+10.9
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.9789,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.70
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = 23.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(248) 3.380637e+13 1.181 22.700
707. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(57) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.2+8.7+10.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(131.037,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.32
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = 30.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3X(57)+SX(154) 3.380637e+13 1.181 31.319
708. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(47) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.07
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = 21.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3OX(47)+CH3O2*(22) 1.014191e+14 1.181 22.574
709. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+8.2+10.2+11.2
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(102.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.51
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 24.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(249) 1.014191e+14 1.181 24.512
710. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(162) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+5.7+8.4+9.8
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(140.175,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = 33.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(162) 3.380637e+13 1.181 33.503
711. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(171) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+4.3+7.5+9.1
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(167.35,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.00
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 41.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(171) 3.380637e+13 1.181 39.998
712. HCOOH*(19) + CH3OH*(23) ⇔ CH3O*(21) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+5.2+8.0+9.5
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(150.478,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.97
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = 37.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3O*(21)+CH3O2X(50) 3.380637e+13 1.181 35.965
713. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(57) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.6-8.1-0.8+2.9
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(404.914,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 96.78
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 95.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3X(57)+SX(155) 3.380637e+13 1.181 96.777
714. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(47) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.28
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = 23.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3OX(47)+CH3O2X(50) 1.014191e+14 1.181 22.574
715. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.8+10.2
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(141.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.81
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 35.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(250) 1.014191e+14 1.181 33.807
716. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(163) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-7.0-0.1+3.4
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(384.662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 91.94
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 92.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(163) 3.380637e+13 1.181 91.936
717. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(130) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.4+9.0+10.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(132.52,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 42.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(130) 6.761273e+13 1.181 31.673
718. CH2O*(20) + CH2O*(20) ⇔ HCO*(16) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = -32.30
G298 (kcal/mol) = -10.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=HCO*(16)+CH3OX(47) 6.761273e+13 1.181 22.574
719. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.09
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = 15.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(59) 6.761273e+13 1.181 22.574
720. CH2O*(20) + CH3O*(21) ⇔ H*(10) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.85
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -0.53
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.0 to 0.0 kJ/mol. CH2O*(20)+CH3O*(21)=H*(10)+SX(62) 2.000000e+17 0.000 0.000
721. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(135) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.9+17.4+17.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(6.68395,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;O*] family: Surface_Addition_Single_vdW metal: None Ea raised from 12.5 to 28.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.83
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 9.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(135); CH2O*(20), SX(135); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;O*] ! family: Surface_Addition_Single_vdW ! metal: None ! Ea raised from 12.5 to 28.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O*(21)=X(1)+SX(135) 2.176000e+22 0.000 6.684
722. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(136) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+4.5+9.5+12.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(287.742,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 68.77
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 71.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(136); CH2O*(20), SX(136); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O*(21)=X(1)+SX(136) 3.234000e+23 0.000 68.772
723. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(251) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+14.0+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(44.0415,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.53
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = 16.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(251) 1.814000e+20 0.000 10.526
724. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(252) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 12.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(252) 1.814000e+20 0.000 9.685
725. CH2O*(20) + CH3O2*(22) ⇔ HCO*(16) + SX(186) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.89
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = -20.83
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.4 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=HCO*(16)+SX(186) 2.000000e+17 0.000 0.000
726. CH2O*(20) + CH3O2*(22) ⇔ H*(10) + SX(231) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -35.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.82
S298 (cal/mol*K) = 5.56
G298 (kcal/mol) = -18.47
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.2 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=H*(10)+SX(231) 2.000000e+17 0.000 0.000
727. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(137) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(137); CH2O*(20), SX(137); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O2*(22)=X(1)+SX(137) 2.176000e+22 0.000 2.998
728. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(138) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+6.6+10.9+13.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(246.941,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.60
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 63.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(138); CH2O*(20), SX(138); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O2*(22)=X(1)+SX(138) 3.234000e+23 0.000 59.020
729. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(253) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.7+14.6+15.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(48.8649,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.68
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 20.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(253) 1.814000e+20 0.000 11.679
730. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(254) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.66
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = 8.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(254) 1.814000e+20 0.000 9.685
731. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(251) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+7.0+9.2+10.4
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(116.001,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.72
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 35.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=OH*(12)+SX(251) 3.380637e+13 1.181 27.725
733. CH2O*(20) + CH3OH*(23) ⇔ CH3X(57) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.69
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = 23.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3X(57)+CH3O2*(22) 3.380637e+13 1.181 22.574
734. CH2O*(20) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.22
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3O*(21)+CH3OX(47) 1.014191e+14 1.181 22.574 DUPLICATE
735. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(253) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+6.8+9.3+10.5
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(128.929,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.81
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 39.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(253) 1.014191e+14 1.181 30.815
736. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(135) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.61
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 26.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(135) 3.380637e+13 1.181 22.574
737. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(252) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+7.8+9.8+10.8
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(100.282,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.97
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 31.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=OH*(12)+SX(252) 3.380637e+13 1.181 23.968
738. CH2O*(20) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.22
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3O*(21)+CH3OX(47) 3.380637e+13 1.181 22.574 DUPLICATE
739. CH2O*(20) + CH3OH*(23) ⇔ CH3X(57) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.5-5.5+0.9+4.1
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(355.872,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.06
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 90.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3X(57)+CH3O2X(49) 3.380637e+13 1.181 85.055
740. CH2O*(20) + CH3OH*(23) ⇔ CH3OX(47) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.90
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = -6.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3OX(47)+CH3OX(47) 1.014191e+14 1.181 22.574
741. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(254) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.79
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 27.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(254) 1.014191e+14 1.181 22.574
742. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-5.0+1.3+4.4
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(345.393,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 88.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(136) 3.380637e+13 1.181 82.551
743. O*(11) + DME(255) ⇔ CH3O*(21) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.6+11.9+12.7
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.47
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -0.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+DME(255)=CH3O*(21)+CH3O*(21) 2.348962e+14 1.215 15.738
744. X(1) + X(1) + S(256) ⇔ CH3O*(21) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -44.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(256), CH3O*(21); S(256), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(256)=CH3O*(21)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
745. X(1) + SX(257) ⇔ CH3O*(21) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.71
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -43.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(257), CH3O*(21); SX(257), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(257)=CH3O*(21)+CH3O*(21) 3.562000e+21 0.000 37.589
746. O*(11) + SX(258) ⇔ CH3O*(21) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.6+11.9+12.7
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = 5.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(258)=CH3O*(21)+CH3O2*(22) 2.348962e+14 1.215 15.738
747. X(1) + X(1) + COOCO(259) ⇔ CH3O*(21) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.94
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(259), CH3O2*(22); COOCO(259), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(259)=CH3O*(21)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
748. X(1) + SX(260) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -43.54
S298 (cal/mol*K) = -25.79
G298 (kcal/mol) = -35.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(260), CH3O2*(22); SX(260), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(260)=CH3O*(21)+CH3O2*(22) 3.562000e+21 0.000 37.589
749. CH2O*(20) + SX(186) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.12
S298 (cal/mol*K) = -42.38
G298 (kcal/mol) = 23.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(186)=CH3O*(21)+CH3O2*(22) 6.761273e+13 1.181 22.574
750. CH2O*(20) + SX(202) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.73
S298 (cal/mol*K) = -42.02
G298 (kcal/mol) = -38.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(202)=CH3O*(21)+CH3O2*(22) 3.380637e+13 1.181 22.574
751. OH*(12) + DME(255) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -41.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -19.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -41.2 to 0.0 kJ/mol. OH*(12)+DME(255)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
752. CH3X(57) + SX(202) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -145.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = -61.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -145.2 to 0.0 kJ/mol. CH3X(57)+SX(202)=CH3O*(21)+CH3OH*(23) 1.000000e+17 0.000 0.000
753. CH3O*(21) + CH3OH*(23) ⇔ CH3OX(47) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -13.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.6 to 0.0 kJ/mol. CH3O*(21)+CH3OH*(23)=CH3OX(47)+CH3OH*(23) 3.000000e+17 0.000 0.000
754. H*(10) + SX(258) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.45
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -13.64
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.1 to 0.0 kJ/mol. H*(10)+SX(258)=CH3O*(21)+CH3OH*(23) 1.000000e+17 0.000 0.000
755. H*(10) + SX(257) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -141.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -21.82
G298 (kcal/mol) = -60.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -141.2 to 0.0 kJ/mol. H*(10)+SX(257)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
756. O*(11) + SX(261) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+9.7+11.3+12.2
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(83.4593,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.95
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 23.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(261)=CH3O2*(22)+CH3O2*(22) 2.348962e+14 1.215 19.947
757. X(1) + X(1) + S(262) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -30.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(262), CH3O2*(22); S(262), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(262)=CH3O2*(22)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
758. X(1) + SX(263) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -35.53
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = -30.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(263), CH3O2*(22); SX(263), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(263)=CH3O2*(22)+CH3O2*(22) 3.562000e+21 0.000 37.589
759. CH2O*(20) + SX(204) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -43.47
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -32.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(204)=CH3O2*(22)+CH3O2*(22) 3.380637e+13 1.181 22.574
760. HCOOH*(19) + SX(186) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.4+9.0+10.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(132.563,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 131.4 to 132.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.40
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 37.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 131.4 to 132.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(186)=CH3O2*(22)+CH3O2*(22) 6.761273e+13 1.181 31.683
761. OH*(12) + SX(258) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -24.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.51
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = -13.68
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.1 to 0.0 kJ/mol. OH*(12)+SX(258)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
762. CH3O2*(22) + CH3OH*(23) ⇔ CH3O*(21) + SX(186) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.9+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(2.81682,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 1.35
S298 (cal/mol*K) = 13.76
G298 (kcal/mol) = -2.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW CH3O2*(22)+CH3OH*(23)=CH3O*(21)+SX(186) 1.000000e+17 0.000 0.673
763. CH3X(57) + SX(204) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -130.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.16
S298 (cal/mol*K) = -20.78
G298 (kcal/mol) = -55.97
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -130.0 to 0.0 kJ/mol. CH3X(57)+SX(204)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
764. CH3O2*(22) + CH3OH*(23) ⇔ CH3OX(47) + SX(186) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.34
S298 (cal/mol*K) = 13.98
G298 (kcal/mol) = -16.50
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.8 to 0.0 kJ/mol. CH3O2*(22)+CH3OH*(23)=CH3OX(47)+SX(186) 3.000000e+17 0.000 0.000
765. CH3O2*(22) + CH3OH*(23) ⇔ H*(10) + SX(261) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.81
S298 (cal/mol*K) = 11.54
G298 (kcal/mol) = -4.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.7 to 0.0 kJ/mol. CH3O2*(22)+CH3OH*(23)=H*(10)+SX(261) 3.000000e+17 0.000 0.000
766. H*(10) + SX(260) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -119.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.32
S298 (cal/mol*K) = -14.74
G298 (kcal/mol) = -52.93
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.9 to 0.0 kJ/mol. H*(10)+SX(260)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
767. H2X(51) + HCOOH*(19) ⇔ H*(10) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.83
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = 19.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+HCOOH*(19)=H*(10)+CH3O2X(50) 6.761273e+13 1.181 22.574
768. H2X(51) + CH2O*(20) ⇔ H*(10) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -22.35
S298 (cal/mol*K) = -38.69
G298 (kcal/mol) = -10.82
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+CH2O*(20)=H*(10)+CH3OX(47) 6.761273e+13 1.181 22.574
769. H2X(51) + CH3O2*(22) ⇔ H*(10) + SX(186) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -41.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.79
S298 (cal/mol*K) = 3.47
G298 (kcal/mol) = -20.82
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -41.4 to 0.0 kJ/mol. H2X(51)+CH3O2*(22)=H*(10)+SX(186) 2.000000e+17 0.000 0.000
770. COXX(63) ⇔ O*(11) + CX(33) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+1.9+5.4+7.2
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(197.389,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.28
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = 45.19
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: COXX(63), O*(11); COXX(63), CX(33); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction. COXX(63)=O*(11)+CX(33) 8.960000e+10 0.422 47.177
771. X(1) + COXX(63) ⇔ O*(11) + CX2(264) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.4-18.7-6.8-0.9
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(682.639,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 163.15
S298 (cal/mol*K) = 4.90
G298 (kcal/mol) = 161.70
! Template reaction: Surface_Dissociation ! Flux pairs: COXX(63), O*(11); COXX(63), CX2(264); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+COXX(63)=O*(11)+CX2(264) 8.733000e+20 0.000 163.155
772. X(1) + COXX(63) ⇔ OX2(265) + CX(33) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-3.4+4.2+8.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(438.116,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.57
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = 103.10
! Template reaction: Surface_Dissociation ! Flux pairs: COXX(63), CX(33); COXX(63), OX2(265); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction. X(1)+COXX(63)=OX2(265)+CX(33) 1.460000e+24 -0.213 104.712
773. COXX(63) + CO2(4) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(472.965,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 469.6 to 473.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 112.23
S298 (cal/mol*K) = -24.32
G298 (kcal/mol) = 119.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(266); COXX(63), SX(266); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 469.6 to 473.0 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(266) 1.000e-01 0.000 113.041 STICK
774. COXX(63) + CO2(4) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(453.332,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 448.0 to 453.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 107.07
S298 (cal/mol*K) = -19.72
G298 (kcal/mol) = 112.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(267); COXX(63), SX(267); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 448.0 to 453.3 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(267) 1.000e-01 0.000 108.349 STICK
775. COXX(63) + CH2O(6) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(388.174,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 384.1 to 388.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.79
S298 (cal/mol*K) = -26.48
G298 (kcal/mol) = 99.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(268); COXX(63), SX(268); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 384.1 to 388.2 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(268) 5.000e-02 0.000 92.776 STICK
776. COXX(63) + CH2O(6) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(410.279,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 404.8 to 410.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.74
S298 (cal/mol*K) = -22.69
G298 (kcal/mol) = 103.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(269); COXX(63), SX(269); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 404.8 to 410.3 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(269) 5.000e-02 0.000 98.059 STICK
777. COXX(63) + HCOOH(7) ⇔ SX(270) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(467.918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 465.9 to 467.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.36
S298 (cal/mol*K) = -18.81
G298 (kcal/mol) = 116.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(270); COXX(63), SX(270); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 465.9 to 467.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(270) 5.000e-02 0.000 111.835 STICK
778. COXX(63) + HCOOH(7) ⇔ SX(271) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(483.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 480.3 to 483.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.80
S298 (cal/mol*K) = -19.54
G298 (kcal/mol) = 120.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(271); COXX(63), SX(271); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 480.3 to 483.2 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(271) 5.000e-02 0.000 115.476 STICK
779. COXX(63) + HCOOCH3(9) ⇔ SX(272) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(470.927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 469.3 to 470.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 112.17
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 118.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(272); COXX(63), SX(272); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 469.3 to 470.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(272) 5.000e-02 0.000 112.554 STICK
780. COXX(63) + HCOOCH3(9) ⇔ SX(273) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(486.162,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 483.7 to 486.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.61
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = 122.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(273); COXX(63), SX(273); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 483.7 to 486.2 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(273) 5.000e-02 0.000 116.196 STICK
781. O*(11) + CHX(274) ⇔ H*(10) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.0+13.2+14.4
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -19.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CHX(274)=H*(10)+COXX(63) 2.436205e+19 0.640 28.743
782. HOX2(275) + CX(33) ⇔ H*(10) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.95
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -58.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOX2(275)+CX(33)=H*(10)+COXX(63) 1.036968e+17 0.937 29.088
784. X(1) + CHOX2(276) ⇔ H*(10) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.22
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -51.16
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CHOX2(276), H*(10); CHOX2(276), COXX(63); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CHOX2(276)=H*(10)+COXX(63) 2.439500e+19 0.000 4.843
785. O2X2(187) + CX(33) ⇔ O*(11) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -95.47
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -93.80
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(187), COXX(63); CX(33), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(187)+CX(33)=O*(11)+COXX(63) 4.860000e+21 -0.312 28.418
786. CO2X3(277) ⇔ O*(11) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -178.47
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -175.06
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(277), COXX(63); CO2X3(277), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CO2X3(277)=O*(11)+COXX(63) 1.792000e+11 0.422 0.000
787. X(1) + CO2X2(278) ⇔ O*(11) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -85.90
S298 (cal/mol*K) = -18.34
G298 (kcal/mol) = -80.43
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(278), COXX(63); CO2X2(278), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(278)=O*(11)+COXX(63) 2.551045e+21 0.000 24.790
789. O*(11) + CHOX2(276) ⇔ OH*(12) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.3+10.2+11.6
SurfaceArrhenius(A=(8.44854e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.80
S298 (cal/mol*K) = -5.84
G298 (kcal/mol) = -49.06
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CHOX2(276)=OH*(12)+COXX(63) 8.448535e+14 1.381 35.330
790. HO2X(279) + CX(33) ⇔ OH*(12) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.72
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -131.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW HO2X(279)+CX(33)=OH*(12)+COXX(63) 1.036968e+17 0.937 29.088
791. X(1) + HOCOXX(65) ⇔ OH*(12) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.42
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -11.15
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOXX(65), OH*(12); HOCOXX(65), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOXX(65)=OH*(12)+COXX(63) 1.460000e+24 -0.213 12.978
792. X(1) + SX(280) ⇔ OH*(12) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.47
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = -49.70
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(280), COXX(63); SX(280), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(280)=OH*(12)+COXX(63) 3.562000e+21 0.000 37.589
793. OH*(12) + CHOX2(276) ⇔ H2O*(13) + COXX(63) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -152.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.84
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -73.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.4 to 0.0 kJ/mol. OH*(12)+CHOX2(276)=H2O*(13)+COXX(63) 1.000000e+17 0.000 0.000
794. H*(10) + SX(280) ⇔ H2O*(13) + COXX(63) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -150.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.10
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = -72.14
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -150.8 to 0.0 kJ/mol. H*(10)+SX(280)=H2O*(13)+COXX(63) 1.000000e+17 0.000 0.000
796. H2O*(13) + COXX(63) ⇔ H*(10) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.2+11.7+13.0
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(131.735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 129.9 to 131.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.05
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = 33.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 129.9 to 131.7 kJ/mol to match endothermicity of reaction. H2O*(13)+COXX(63)=H*(10)+HOCOXX(65) 2.073936e+17 0.937 31.485
797. O*(11) + C2OX2(281) ⇔ CO*(14) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -152.46
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -151.55
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX2(281), COXX(63); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX2(281)=CO*(14)+COXX(63) 3.298000e+21 0.000 0.000
798. CX(33) + CO2XX(282) ⇔ CO*(14) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -13.59
! Template reaction: Surface_Abstraction ! Flux pairs: CO2XX(282), COXX(63); CX(33), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(33)+CO2XX(282)=CO*(14)+COXX(63) 2.430000e+21 -0.312 28.418
799. SX(283) ⇔ CO*(14) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = -183.85
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(283), COXX(63); SX(283), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(283)=CO*(14)+COXX(63) 8.960000e+10 0.422 0.000
800. X(1) + SX(284) ⇔ CO*(14) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -123.44
S298 (cal/mol*K) = -10.73
G298 (kcal/mol) = -120.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(284), COXX(63); SX(284), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(284)=CO*(14)+COXX(63) 1.460000e+24 -0.213 12.978
801. CO*(14) + COXX(63) ⇔ X(1) + SX(285) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -77.2-29.8-14.0-6.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(907.626,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 905.1 to 907.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 216.31
S298 (cal/mol*K) = 19.30
G298 (kcal/mol) = 210.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(285); CO*(14), SX(285); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 905.1 to 907.6 kJ/mol to match endothermicity of reaction. CO*(14)+COXX(63)=X(1)+SX(285) 3.799000e+21 0.000 216.928
802. COXX(63) + CO2*(15) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.3-6.0+2.1+6.2
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(465.708,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 465.2 to 465.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.20
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = 111.53
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(266); CO2*(15), SX(266); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 465.2 to 465.7 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=X(1)+SX(266) 2.325841e+22 0.000 111.307
803. COXX(63) + CO2*(15) ⇔ X(1) + SX(267) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.6-6.5+1.1+4.9
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(446.074,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 443.6 to 446.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.03
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = 105.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(267); CO2*(15), SX(267); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 443.6 to 446.1 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=X(1)+SX(267) 4.657475e+22 -0.635 106.614
804. COXX(63) + CO2*(15) ⇔ O*(11) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.7+10.7+12.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(168.873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 168.8 to 168.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.35
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = 39.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 168.8 to 168.9 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=O*(11)+SX(286) 3.628000e+20 0.000 40.362
805. COXX(63) + CO2*(15) ⇔ CX(33) + CO3X2(287) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.8-11.1-1.9+2.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(529.528,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 528.8 to 529.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.38
S298 (cal/mol*K) = 3.09
G298 (kcal/mol) = 125.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 528.8 to 529.5 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(33)+CO3X2(287) 3.628000e+20 0.000 126.560
806. COXX(63) + CO2*(15) ⇔ O*(11) + SX(284) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.3-11.9-2.4+2.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(544.554,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 130.15
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = 131.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+CO2*(15)=O*(11)+SX(284) 3.628000e+20 0.000 130.152
807. COXX(63) + CO2*(15) ⇔ CX(33) + CO3X2(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -60.6-22.0-9.2-2.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(738.689,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 737.5 to 738.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 176.27
S298 (cal/mol*K) = 6.78
G298 (kcal/mol) = 174.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 737.5 to 738.7 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(33)+CO3X2(288) 3.628000e+20 0.000 176.551
809. O*(11) + SX(289) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.16
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -5.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(289)=COXX(63)+HCO*(16) 1.405000e+24 -0.101 22.156
810. CX(33) + SX(290) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.93
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -57.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(33)+SX(290)=COXX(63)+HCO*(16) 3.816988e+20 0.418 25.622
811. CO*(14) + CHOX2(276) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.96
S298 (cal/mol*K) = -3.70
G298 (kcal/mol) = -48.86
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CHOX2(276)=COXX(63)+HCO*(16) 1.036968e+17 0.937 29.088
812. X(1) + SX(291) ⇔ COXX(63) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -40.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(291), HCO*(16); SX(291), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(291)=COXX(63)+HCO*(16) 7.359755e+22 -0.106 6.489
813. COXX(63) + HCO*(16) ⇔ X(1) + SX(292) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.5-24.3-10.6-3.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(788.298,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 786.9 to 788.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 188.07
S298 (cal/mol*K) = 14.01
G298 (kcal/mol) = 183.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(292); HCO*(16), SX(292); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 786.9 to 788.3 kJ/mol to match endothermicity of reaction. COXX(63)+HCO*(16)=X(1)+SX(292) 7.620000e+20 0.000 188.408
814. X(1) + SX(293) ⇔ COXX(63) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -62.67
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -61.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(293), COXX(63); SX(293), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(293)=COXX(63)+HCO*(16) 3.562000e+21 0.000 37.589
815. O*(11) + SX(291) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.85
S298 (cal/mol*K) = -8.98
G298 (kcal/mol) = -48.18
! Template reaction: Surface_Abstraction ! Flux pairs: SX(291), HCOO*(17); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(291)=COXX(63)+HCOO*(17) 3.298000e+21 0.000 0.000
816. O*(11) + SX(293) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -72.29
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -69.32
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(293)=COXX(63)+HCOO*(17) 4.224268e+14 1.381 35.330 DUPLICATE
817. CX(33) + SX(294) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -158.93
S298 (cal/mol*K) = -15.82
G298 (kcal/mol) = -154.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(33)+SX(294)=COXX(63)+HCOO*(17) 1.036968e+17 0.937 29.088
818. O*(11) + SX(293) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -72.29
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -69.32
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(293)=COXX(63)+HCOO*(17) 1.174481e+14 1.215 15.738 DUPLICATE
820. X(1) + SX(295) ⇔ COXX(63) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.27
S298 (cal/mol*K) = -16.03
G298 (kcal/mol) = -38.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(295), HCOO*(17); SX(295), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(295)=COXX(63)+HCOO*(17) 1.460000e+24 -0.213 12.978
821. X(1) + SX(296) ⇔ COXX(63) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.17
S298 (cal/mol*K) = -18.03
G298 (kcal/mol) = -42.80
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(296), COXX(63); SX(296), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(296)=COXX(63)+HCOO*(17) 3.562000e+21 0.000 37.589
822. CO2*(15) + CHOX2(276) ⇔ COXX(63) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -52.87
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = -45.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(276)=COXX(63)+HCOO*(17) 6.761273e+13 1.181 22.574
823. CO*(14) + HOCOXX(65) ⇔ COXX(63) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.74
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -18.28
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), COOH*(18); CO*(14), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+HOCOXX(65)=COXX(63)+COOH*(18) 1.390000e+21 0.101 4.541
824. O*(11) + SX(297) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.14
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -7.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(297)=COXX(63)+COOH*(18) 1.405000e+24 -0.101 22.156
825. CX(33) + SX(298) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.99
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -49.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(33)+SX(298)=COXX(63)+COOH*(18) 3.816988e+20 0.418 25.622
826. CO*(14) + SX(280) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -58.79
S298 (cal/mol*K) = -6.60
G298 (kcal/mol) = -56.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(280)=COXX(63)+COOH*(18) 1.036968e+17 0.937 29.088
828. X(1) + SX(299) ⇔ COXX(63) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.38
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = -30.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(299), COOH*(18); SX(299), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(299)=COXX(63)+COOH*(18) 7.359755e+22 -0.106 6.489
829. COXX(63) + COOH*(18) ⇔ X(1) + SX(300) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -66.9-25.0-11.0-4.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(801.546,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 191.57
S298 (cal/mol*K) = 10.59
G298 (kcal/mol) = 188.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(300); COOH*(18), SX(300); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COXX(63)+COOH*(18)=X(1)+SX(300) 7.620000e+20 0.000 191.574
830. X(1) + SX(301) ⇔ COXX(63) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -55.42
S298 (cal/mol*K) = -2.63
G298 (kcal/mol) = -54.63
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(301), COXX(63); SX(301), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(301)=COXX(63)+COOH*(18) 3.562000e+21 0.000 37.589
831. CO2*(15) + CHOX2(276) ⇔ COXX(63) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.40
S298 (cal/mol*K) = -15.09
G298 (kcal/mol) = -44.91
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(276)=COXX(63)+COOH*(18) 6.761273e+13 1.181 22.574
832. OH*(12) + SX(293) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -158.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -74.56
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -158.1 to 0.0 kJ/mol. OH*(12)+SX(293)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
833. CHOX2(276) + HCOO*(17) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -113.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.06
S298 (cal/mol*K) = 0.77
G298 (kcal/mol) = -54.29
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.1 to 0.0 kJ/mol. CHOX2(276)+HCOO*(17)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
834. HCO*(16) + SX(280) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -138.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -11.85
G298 (kcal/mol) = -62.83
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -138.8 to 0.0 kJ/mol. HCO*(16)+SX(280)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
835. CHOX2(276) + COOH*(18) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -120.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.53
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -54.86
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -120.4 to 0.0 kJ/mol. CHOX2(276)+COOH*(18)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
836. H*(10) + SX(301) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -122.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -58.73
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -58.34
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -122.9 to 0.0 kJ/mol. H*(10)+SX(301)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
837. H*(10) + SX(296) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -100.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.02
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -45.93
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -100.5 to 0.0 kJ/mol. H*(10)+SX(296)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
838. COXX(63) + HCOOH*(19) ⇔ OH*(12) + SX(291) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+1.8+6.0+8.1
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(227.421,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 226.4 to 227.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.12
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 53.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 226.4 to 227.4 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=OH*(12)+SX(291) 1.174481e+14 1.215 54.355
840. COXX(63) + HCOOH*(19) ⇔ HCO*(16) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+14.2+16.1+17.0
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(107.827,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 105.9 to 107.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.31
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = 24.29
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 105.9 to 107.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=HCO*(16)+HOCOXX(65) 1.405000e+24 -0.101 25.771
842. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(299) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.1+10.8+12.2
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(148.18,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 145.2 to 148.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.70
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = 34.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 145.2 to 148.2 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=H*(10)+SX(299) 1.036968e+17 0.937 35.416
843. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(295) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+6.3+9.6+11.3
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(183.223,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 180.4 to 183.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.11
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = 41.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 180.4 to 183.2 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=H*(10)+SX(295) 1.036968e+17 0.937 43.791
844. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(270) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-7.4+1.2+5.5
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(492.854,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 491.0 to 492.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 117.34
S298 (cal/mol*K) = 14.33
G298 (kcal/mol) = 113.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(270); HCOOH*(19), SX(270); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 491.0 to 492.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(270) 2.176000e+22 0.000 117.795
845. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(271) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-7.0+1.8+6.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(508.089,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 505.3 to 508.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.78
S298 (cal/mol*K) = 13.60
G298 (kcal/mol) = 116.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(271); HCOOH*(19), SX(271); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 505.3 to 508.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(271) 3.234000e+23 0.000 121.436
846. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(302) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1+0.1+5.5+8.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(309.718,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 307.0 to 309.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.37
S298 (cal/mol*K) = 18.07
G298 (kcal/mol) = 67.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 307.0 to 309.7 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(302) 1.814000e+20 0.000 74.024
847. COXX(63) + HCOOH*(19) ⇔ CX(33) + SX(303) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.9+0.1+4.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(463.092,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 460.1 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.97
S298 (cal/mol*K) = 18.20
G298 (kcal/mol) = 104.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 460.1 to 463.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(33)+SX(303) 1.814000e+20 0.000 110.682
848. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(304) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.3-11.5-2.3+2.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(531.695,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 127.08
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = 125.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+HCOOH*(19)=O*(11)+SX(304) 1.814000e+20 0.000 127.078
849. COXX(63) + HCOOH*(19) ⇔ CX(33) + SX(305) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.7-18.2-6.7-1.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(660.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 658.6 to 660.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.41
S298 (cal/mol*K) = 17.80
G298 (kcal/mol) = 152.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 658.6 to 660.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(33)+SX(305) 1.814000e+20 0.000 157.774
850. HCO*(16) + CHOX2(276) ⇔ COXX(63) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -102.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.76
S298 (cal/mol*K) = 4.69
G298 (kcal/mol) = -50.16
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -102.0 to 0.0 kJ/mol. HCO*(16)+CHOX2(276)=COXX(63)+CH2O*(20) 1.000000e+17 0.000 0.000
851. H*(10) + SX(293) ⇔ COXX(63) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -119.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.21
S298 (cal/mol*K) = 10.76
G298 (kcal/mol) = -60.42
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.7 to 0.0 kJ/mol. H*(10)+SX(293)=COXX(63)+CH2O*(20) 1.000000e+17 0.000 0.000
853. COXX(63) + CH2O*(20) ⇔ H*(10) + SX(291) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.3+11.0+12.5
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(150.718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 149.7 to 150.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.77
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = 39.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 149.7 to 150.7 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=H*(10)+SX(291) 2.073936e+17 0.937 36.022
854. COXX(63) + CH2O*(20) ⇔ X(1) + SX(268) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.4-4.5+3.1+6.9
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(437.38,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 436.3 to 437.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.28
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = 106.37
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(268); CH2O*(20), SX(268); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 436.3 to 437.4 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=X(1)+SX(268) 2.176000e+22 0.000 104.536
855. COXX(63) + CH2O*(20) ⇔ X(1) + SX(269) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-4.5+3.5+7.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(459.484,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 457.0 to 459.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.23
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = 110.19
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(269); CH2O*(20), SX(269); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 457.0 to 459.5 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=X(1)+SX(269) 3.234000e+23 0.000 109.819
856. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(306) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+2.4+7.0+9.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(264.751,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = 62.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=O*(11)+SX(306) 1.814000e+20 0.000 63.277
857. COXX(63) + CH2O*(20) ⇔ CX(33) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.3-5.5+1.7+5.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(417.214,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.47
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 100.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(33)+SX(307) 1.814000e+20 0.000 99.717
858. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(308) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.7-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.77,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.19
S298 (cal/mol*K) = -8.32
G298 (kcal/mol) = 116.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+CH2O*(20)=O*(11)+SX(308) 1.814000e+20 0.000 114.190
859. COXX(63) + CH2O*(20) ⇔ CX(33) + SX(309) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.7-15.7-5.1+0.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(612.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 145.69
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 146.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(33)+SX(309) 1.814000e+20 0.000 146.339
860. O*(11) + SX(310) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.05
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(310), CH3O*(21); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(310)=COXX(63)+CH3O*(21) 3.298000e+21 0.000 0.000
861. O*(11) + SX(311) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -61.23
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -59.25
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(311)=COXX(63)+CH3O*(21) 4.224268e+14 1.381 35.330 DUPLICATE
862. CX(33) + SX(312) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -136.01
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -132.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(33)+SX(312)=COXX(63)+CH3O*(21) 1.036968e+17 0.937 29.088
863. O*(11) + SX(311) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -61.23
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -59.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(311)=COXX(63)+CH3O*(21) 1.174481e+14 1.215 15.738 DUPLICATE
865. X(1) + SX(313) ⇔ COXX(63) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -17.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(313), CH3O*(21); SX(313), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(313)=COXX(63)+CH3O*(21) 1.460000e+24 -0.213 12.978
866. X(1) + SX(314) ⇔ COXX(63) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.93
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -50.72
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(314), COXX(63); SX(314), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(314)=COXX(63)+CH3O*(21) 3.562000e+21 0.000 37.589
867. CHOX2(276) + CH2O*(20) ⇔ COXX(63) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -27.83
G298 (kcal/mol) = -47.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CHOX2(276)+CH2O*(20)=COXX(63)+CH3O*(21) 3.380637e+13 1.181 22.574
868. O*(11) + SX(315) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -13.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(315), CH3O2*(22); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(315)=COXX(63)+CH3O2*(22) 3.298000e+21 0.000 0.000
869. O*(11) + SX(316) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.22
S298 (cal/mol*K) = 1.69
G298 (kcal/mol) = -53.72
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(316)=COXX(63)+CH3O2*(22) 4.224268e+14 1.381 35.330 DUPLICATE
870. CX(33) + SX(317) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -130.56
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -128.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(33)+SX(317)=COXX(63)+CH3O2*(22) 1.036968e+17 0.937 29.088
871. O*(11) + SX(316) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.22
S298 (cal/mol*K) = 1.69
G298 (kcal/mol) = -53.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(316)=COXX(63)+CH3O2*(22) 1.174481e+14 1.215 15.738 DUPLICATE
872. HOCOXX(65) + CH2O*(20) ⇔ COXX(63) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.80
S298 (cal/mol*K) = -15.23
G298 (kcal/mol) = -7.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+CH2O*(20)=COXX(63)+CH3O2*(22) 1.814000e+20 0.000 9.685
874. X(1) + SX(318) ⇔ COXX(63) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.86
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(318), CH3O2*(22); SX(318), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(318)=COXX(63)+CH3O2*(22) 1.460000e+24 -0.213 12.978
875. X(1) + SX(319) ⇔ COXX(63) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -46.92
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -45.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(319), COXX(63); SX(319), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(319)=COXX(63)+CH3O2*(22) 3.562000e+21 0.000 37.589
876. SX(280) + CH2O*(20) ⇔ COXX(63) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -52.85
S298 (cal/mol*K) = -23.63
G298 (kcal/mol) = -45.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(280)+CH2O*(20)=COXX(63)+CH3O2*(22) 3.380637e+13 1.181 22.574
877. CHOX2(276) + HCOOH*(19) ⇔ COXX(63) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.24
S298 (cal/mol*K) = -7.10
G298 (kcal/mol) = -33.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CHOX2(276)+HCOOH*(19)=COXX(63)+CH3O2*(22) 3.380637e+13 1.181 22.574
878. OH*(12) + SX(311) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -164.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -78.43
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -78.42
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -164.1 to 0.0 kJ/mol. OH*(12)+SX(311)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
879. CHOX2(276) + CH3O*(21) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -142.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -68.00
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -68.23
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -142.2 to 0.0 kJ/mol. CHOX2(276)+CH3O*(21)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
880. SX(280) + CH3X(57) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -149.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -71.54
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = -69.47
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -149.7 to 0.0 kJ/mol. SX(280)+CH3X(57)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
881. CHOX2(276) + CH3OX(47) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -113.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.31
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -54.48
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.6 to 0.0 kJ/mol. CHOX2(276)+CH3OX(47)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
882. H*(10) + SX(316) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -151.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.36
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -72.86
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -151.4 to 0.0 kJ/mol. H*(10)+SX(316)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
883. H*(10) + SX(314) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -143.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -68.71
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -67.79
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -143.7 to 0.0 kJ/mol. H*(10)+SX(314)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
884. COXX(63) + CH3OH*(23) ⇔ OH*(12) + SX(310) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+8.4+10.7+11.9
SurfaceArrhenius(A=(3.48984e+11,'m^2/(mol*s)'), n=1.07571, Ea=(122.372,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.25
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 30.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=OH*(12)+SX(310) 3.489842e+15 1.076 29.248
886. COXX(63) + CH3OH*(23) ⇔ HOCOXX(65) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+13.2+15.4+16.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(127.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 30.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=HOCOXX(65)+CH3X(57) 1.405000e+24 -0.101 30.492
887. COXX(63) + CH3OH*(23) ⇔ CHOX2(64) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.43
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = 5.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=CHOX2(64)+CH3OX(47) 3.110904e+17 0.937 29.088
888. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(315) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.3+11.8+13.1
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(133.39,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 132.5 to 133.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 132.5 to 133.4 kJ/mol to match endothermicity of reaction. COXX(63)+CH3OH*(23)=H*(10)+SX(315) 3.110904e+17 0.937 31.881
889. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.5+11.1+12.5
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(140.044,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 138.9 to 140.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.20
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 138.9 to 140.0 kJ/mol to match endothermicity of reaction. COXX(63)+CH3OH*(23)=H*(10)+SX(313) 1.036968e+17 0.937 33.471
890. H*(10) + CHOX2(276) ⇔ H2X(51) + COXX(63) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -98.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -46.86
S298 (cal/mol*K) = 11.08
G298 (kcal/mol) = -50.16
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -98.0 to 0.0 kJ/mol. H*(10)+CHOX2(276)=H2X(51)+COXX(63) 1.000000e+17 0.000 0.000
892. O*(11) + C2OX3(320) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -298.93
S298 (cal/mol*K) = -25.27
G298 (kcal/mol) = -291.40
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX3(320), COXX(63); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX3(320)=COXX(63)+COXX(63) 3.298000e+21 0.000 0.000
893. CX(33) + CO2X3(277) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -224.75
S298 (cal/mol*K) = -15.11
G298 (kcal/mol) = -220.25
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(277), COXX(63); CX(33), COXX(63); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+CO2X3(277)=COXX(63)+COXX(63) 4.860000e+21 -0.312 28.418
894. O*(11) + C2OX3(321) ⇔ COXX(63) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.3+10.2+11.6
SurfaceArrhenius(A=(8.44854e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -207.71
S298 (cal/mol*K) = -18.36
G298 (kcal/mol) = -202.24
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+C2OX3(321)=COXX(63)+COXX(63) 8.448535e+14 1.381 35.330
895. CX(33) + CO2X3(322) ⇔ COXX(63) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -132.18
S298 (cal/mol*K) = -21.99
G298 (kcal/mol) = -125.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(33)+CO2X3(322)=COXX(63)+COXX(63) 1.036968e+17 0.937 29.088
896. SX(323) ⇔ COXX(63) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -305.57
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = -296.38
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(323), COXX(63); SX(323), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(323)=COXX(63)+COXX(63) 8.960000e+10 0.422 0.000
897. X(1) + SX(324) ⇔ COXX(63) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -282.38
S298 (cal/mol*K) = -20.57
G298 (kcal/mol) = -276.25
! Template reaction: Surface_Dissociation ! Flux pairs: SX(324), COXX(63); SX(324), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(324)=COXX(63)+COXX(63) 1.460000e+24 -0.213 12.978
898. X(1) + SX(325) ⇔ COXX(63) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -201.41
S298 (cal/mol*K) = -27.24
G298 (kcal/mol) = -193.30
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(325), COXX(63); SX(325), COXX(63); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(325)=COXX(63)+COXX(63) 3.562000e+21 0.000 37.589
899. CHOX2(64) ⇔ O*(11) + CHX(34) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.2347,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 15.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHOX2(64), O*(11); CHOX2(64), CHX(34); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction. CHOX2(64)=O*(11)+CHX(34) 8.960000e+10 0.422 14.635
900. CHOX2(64) ⇔ CHOX2(326) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.3-17.1-7.4-2.5
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(558.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 133.47
S298 (cal/mol*K) = 13.38
G298 (kcal/mol) = 129.48
! Template reaction: Surface_Migration ! Flux pairs: CHOX2(64), CHOX2(326); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHOX2(64)=CHOX2(326) 1.112889e+12 0.000 133.467
901. H*(10) + COX2(327) ⇔ X(1) + CHOX2(64) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.1+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(100.345,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 20 used for O=C;H* Exact match found for rate rule [O=C;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -63.00
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -62.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX2(327), CHOX2(64); H*(10), CHOX2(64); ! From training reaction 20 used for O=C;H* ! Exact match found for rate rule [O=C;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+COX2(327)=X(1)+CHOX2(64) 2.122000e+23 0.000 23.983
902. X(1) + CHOX2(64) ⇔ O*(11) + CHX2(328) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-9.5-0.7+3.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(506.976,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 121.17
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = 119.22
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(64), O*(11); CHOX2(64), CHX2(328); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(64)=O*(11)+CHX2(328) 8.733000e+20 0.000 121.170
903. X(1) + CHOX2(64) ⇔ OX2(265) + CHX(34) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.243,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 72.95
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 73.19
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(64), CHX(34); CHOX2(64), OX2(265); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(64)=OX2(265)+CHX(34) 1.460000e+24 -0.213 72.955
904. CO2(4) + CHOX2(64) ⇔ SX(329) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(462.054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 117.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(329); CHOX2(64), SX(329); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(64)=SX(329) 1.000e-01 0.000 110.434 STICK
905. CO2(4) + CHOX2(64) ⇔ SX(330) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(585.178,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 147.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(330); CHOX2(64), SX(330); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(64)=SX(330) 1.000e-01 0.000 139.861 STICK
906. CHOX2(64) + CH2O(6) ⇔ SX(331) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(380.132,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 90.85
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 99.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(331); CHOX2(64), SX(331); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+CH2O(6)=SX(331) 5.000e-02 0.000 90.854 STICK
907. CHOX2(64) + CH2O(6) ⇔ SX(332) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(551.637,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.58
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 140.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(332); CHOX2(64), SX(332); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction. CHOX2(64)+CH2O(6)=SX(332) 5.000e-02 0.000 131.844 STICK
908. CHOX2(64) + HCOOH(7) ⇔ SX(333) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(462.009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.42
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 116.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(333); CHOX2(64), SX(333); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(333) 5.000e-02 0.000 110.423 STICK
909. CHOX2(64) + HCOOH(7) ⇔ SX(334) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(617.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 147.48
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 155.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(334); CHOX2(64), SX(334); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(334) 5.000e-02 0.000 147.477 STICK
910. CHOX2(64) + HCOOCH3(9) ⇔ SX(335) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(465.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 111.23
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 117.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(335); CHOX2(64), SX(335); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(335) 5.000e-02 0.000 111.233 STICK
911. CHOX2(64) + HCOOCH3(9) ⇔ SX(336) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(620.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 148.29
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 156.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(336); CHOX2(64), SX(336); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(336) 5.000e-02 0.000 148.287 STICK
912. O*(11) + CH2X2(337) ⇔ H*(10) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.3+13.5+14.7
SurfaceArrhenius(A=(4.87241e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -19.88
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH2X2(337)=H*(10)+CHOX2(64) 4.872411e+19 0.640 28.743
913. HOX2(275) + CHX(34) ⇔ H*(10) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.34
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -28.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW HOX2(275)+CHX(34)=H*(10)+CHOX2(64) 1.036968e+17 0.937 29.088
915. X(1) + SX(338) ⇔ H*(10) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.57
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -45.65
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(338), H*(10); SX(338), CHOX2(64); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(338)=H*(10)+CHOX2(64) 2.439500e+19 0.000 4.843
916. H2X(51) + COX2(327) ⇔ H*(10) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -70.36
S298 (cal/mol*K) = -21.92
G298 (kcal/mol) = -63.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+COX2(327)=H*(10)+CHOX2(64) 6.761273e+13 1.181 22.574
917. O2X2(187) + CHX(34) ⇔ O*(11) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -63.89
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(187), CHOX2(64); CHX(34), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(187)+CHX(34)=O*(11)+CHOX2(64) 8.800000e+22 0.101 10.134
918. OH*(12) + COX2(327) ⇔ O*(11) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -66.42
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -64.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+COX2(327)=O*(11)+CHOX2(64) 1.814000e+20 0.000 9.685
919. SX(339) ⇔ O*(11) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -101.03
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -97.96
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(339), CHOX2(64); SX(339), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation SX(339)=O*(11)+CHOX2(64) 1.792000e+11 0.422 0.000
920. X(1) + SX(340) ⇔ O*(11) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -119.84
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -116.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(340), CHOX2(64); SX(340), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(340)=O*(11)+CHOX2(64) 2.551045e+21 0.000 24.790
921. X(1) + SX(290) ⇔ O*(11) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -0.67
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 4.14
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(290), CHOX2(64); SX(290), O*(11); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(290)=O*(11)+CHOX2(64) 1.641000e+20 0.000 57.651
923. O*(11) + SX(338) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(338)=OH*(12)+CHOX2(64) 1.174481e+14 1.215 15.738 DUPLICATE
924. HO2X(279) + CHX(34) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.11
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -101.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW HO2X(279)+CHX(34)=OH*(12)+CHOX2(64) 1.036968e+17 0.937 29.088
925. O*(11) + SX(338) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(338)=OH*(12)+CHOX2(64) 4.224268e+14 1.381 35.330 DUPLICATE
926. X(1) + SX(55) ⇔ OH*(12) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+9.3+12.6+14.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(196.409,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 46.94
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = 46.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(55), OH*(12); SX(55), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(55)=OH*(12)+CHOX2(64) 1.460000e+24 -0.213 46.943
927. X(1) + SX(341) ⇔ OH*(12) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -87.41
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -86.17
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(341), CHOX2(64); SX(341), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(341)=OH*(12)+CHOX2(64) 3.562000e+21 0.000 37.589
928. H2O*(13) + COX2(327) ⇔ OH*(12) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.38
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = -40.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+COX2(327)=OH*(12)+CHOX2(64) 6.761273e+13 1.181 22.574
929. OH*(12) + SX(338) ⇔ H2O*(13) + CHOX2(64) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -140.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.19
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = -68.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -140.6 to 0.0 kJ/mol. OH*(12)+SX(338)=H2O*(13)+CHOX2(64) 1.000000e+17 0.000 0.000
930. H*(10) + SX(341) ⇔ H2O*(13) + CHOX2(64) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -221.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -108.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -221.8 to 0.0 kJ/mol. H*(10)+SX(341)=H2O*(13)+CHOX2(64) 1.000000e+17 0.000 0.000
932. H2O*(13) + CHOX2(64) ⇔ H*(10) + SX(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.32
S298 (cal/mol*K) = -15.74
G298 (kcal/mol) = -23.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX2(64)=H*(10)+SX(55) 2.073936e+17 0.937 29.088
933. O*(11) + SX(342) ⇔ CO*(14) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.45
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -83.34
! Template reaction: Surface_Abstraction ! Flux pairs: SX(342), CHOX2(64); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(342)=CO*(14)+CHOX2(64) 3.298000e+21 0.000 0.000
934. CO*(14) + CHOX2(64) ⇔ CO2XX(282) + CHX(34) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.13
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -16.32
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CO2XX(282); CO*(14), CHX(34); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CHOX2(64)=CO2XX(282)+CHX(34) 1.390000e+21 0.101 4.541
935. COX2(327) + HCO*(16) ⇔ CO*(14) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -67.26
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -65.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COX2(327)+HCO*(16)=CO*(14)+CHOX2(64) 1.814000e+20 0.000 9.685
936. SX(343) ⇔ CO*(14) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -119.87
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -116.27
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(343), CHOX2(64); SX(343), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(343)=CO*(14)+CHOX2(64) 8.960000e+10 0.422 0.000
937. X(1) + SX(344) ⇔ CO*(14) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -122.21
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -118.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(344), CHOX2(64); SX(344), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(344)=CO*(14)+CHOX2(64) 1.460000e+24 -0.213 12.978
938. CO*(14) + CHOX2(64) ⇔ X(1) + SX(292) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.0-23.7-10.0-3.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(790.734,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 188.99
S298 (cal/mol*K) = 15.10
G298 (kcal/mol) = 184.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(292); CO*(14), SX(292); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(64)=X(1)+SX(292) 3.799000e+21 0.000 188.990
939. X(1) + SX(345) ⇔ CO*(14) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -16.87
S298 (cal/mol*K) = -16.31
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(345), CHOX2(64); SX(345), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(345)=CO*(14)+CHOX2(64) 3.282000e+20 0.000 57.651
940. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(329) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.4-5.5+2.4+6.4
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(457.715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 109.40
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = 109.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(329); CO2*(15), SX(329); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CHOX2(64)=X(1)+SX(329) 2.325841e+22 0.000 109.397
941. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(330) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.7-13.6-3.6+1.4
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(580.364,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 138.71
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = 139.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(330); CO2*(15), SX(330); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CHOX2(64)=X(1)+SX(330) 4.657475e+22 -0.635 138.710
942. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(346) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7+1.4+6.5+9.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(289.724,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 69.25
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = 70.35
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(346) 3.628000e+20 0.000 69.246
943. CO2*(15) + CHOX2(64) ⇔ CO3X2(287) + CHX(34) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-4.2+2.8+6.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(396.521,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 94.77
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = 95.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=CO3X2(287)+CHX(34) 3.628000e+20 0.000 94.771
944. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(344) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.8-11.6-2.2+2.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(539.407,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 128.92
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = 129.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(344) 3.628000e+20 0.000 128.921
945. CO2*(15) + CHOX2(64) ⇔ CO3X2(288) + CHX(34) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.7-15.1-4.5+0.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(605.266,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 144.66
S298 (cal/mol*K) = 1.07
G298 (kcal/mol) = 144.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=CO3X2(288)+CHX(34) 3.628000e+20 0.000 144.662
947. O*(11) + SX(347) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = -4.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(347)=HCO*(16)+CHOX2(64) 1.405000e+24 -0.101 22.156
948. CHX(34) + SX(290) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.32
S298 (cal/mol*K) = -5.07
G298 (kcal/mol) = -27.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(34)+SX(290)=HCO*(16)+CHOX2(64) 1.036968e+17 0.937 29.088
949. CO*(14) + SX(338) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.31
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -43.35
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(338)=HCO*(16)+CHOX2(64) 1.036968e+17 0.937 29.088
950. X(1) + SX(348) ⇔ HCO*(16) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.18
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -31.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(348), HCO*(16); SX(348), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(348)=HCO*(16)+CHOX2(64) 7.359755e+22 -0.106 6.489
951. HCO*(16) + CHOX2(64) ⇔ X(1) + SX(349) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -80.5-31.8-15.6-7.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(932.635,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 222.91
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 221.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(349); HCO*(16), SX(349); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(64)=X(1)+SX(349) 7.620000e+20 0.000 222.905
952. X(1) + SX(350) ⇔ HCO*(16) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -60.57
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -59.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(350), CHOX2(64); SX(350), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(350)=HCO*(16)+CHOX2(64) 3.562000e+21 0.000 37.589
953. COX2(327) + CH2O*(20) ⇔ HCO*(16) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -15.53
G298 (kcal/mol) = -63.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(327)+CH2O*(20)=HCO*(16)+CHOX2(64) 6.761273e+13 1.181 22.574
954. O*(11) + SX(348) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -40.81
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -39.53
! Template reaction: Surface_Abstraction ! Flux pairs: SX(348), HCOO*(17); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(348)=CHOX2(64)+HCOO*(17) 3.298000e+21 0.000 0.000
955. O*(11) + SX(350) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -70.20
S298 (cal/mol*K) = -10.91
G298 (kcal/mol) = -66.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(350)=CHOX2(64)+HCOO*(17) 1.174481e+14 1.215 15.738 DUPLICATE
956. CHX(34) + SX(294) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.32
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -124.31
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(34)+SX(294)=CHOX2(64)+HCOO*(17) 1.036968e+17 0.937 29.088
957. O*(11) + SX(350) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -70.20
S298 (cal/mol*K) = -10.91
G298 (kcal/mol) = -66.94
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(350)=CHOX2(64)+HCOO*(17) 1.174481e+14 1.215 15.738 DUPLICATE
959. X(1) + SX(351) ⇔ CHOX2(64) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+15.8+17.0+17.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(70.7892,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 69.4 to 70.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.58
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = 19.32
! Template reaction: Surface_Dissociation ! Flux pairs: SX(351), HCOO*(17); SX(351), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 69.4 to 70.8 kJ/mol to match endothermicity of reaction. X(1)+SX(351)=CHOX2(64)+HCOO*(17) 1.460000e+24 -0.213 16.919
960. X(1) + SX(352) ⇔ CHOX2(64) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -80.85
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -77.54
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(352), CHOX2(64); SX(352), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(352)=CHOX2(64)+HCOO*(17) 3.562000e+21 0.000 37.589
961. CO2*(15) + SX(338) ⇔ CHOX2(64) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.22
S298 (cal/mol*K) = -24.32
G298 (kcal/mol) = -39.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(338)=CHOX2(64)+HCOO*(17) 6.761273e+13 1.181 22.574
962. COX2(327) + HCOOH*(19) ⇔ CHOX2(64) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -63.16
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -59.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(327)+HCOOH*(19)=CHOX2(64)+HCOO*(17) 3.380637e+13 1.181 22.574
963. CHOX2(64) + COOH*(18) ⇔ CO*(14) + SX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.62
S298 (cal/mol*K) = -9.00
G298 (kcal/mol) = -38.94
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), SX(55); CHOX2(64), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHOX2(64)+COOH*(18)=CO*(14)+SX(55) 1.390000e+21 0.101 4.541
964. O*(11) + SX(353) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.77
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -18.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(353)=CHOX2(64)+COOH*(18) 1.405000e+24 -0.101 22.156
965. CHX(34) + SX(298) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.38
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = -19.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(34)+SX(298)=CHOX2(64)+COOH*(18) 1.036968e+17 0.937 29.088
966. CO*(14) + SX(341) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -92.73
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = -93.29
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(341)=CHOX2(64)+COOH*(18) 1.036968e+17 0.937 29.088
968. X(1) + SX(354) ⇔ CHOX2(64) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.55
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = -19.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(354), COOH*(18); SX(354), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(354)=CHOX2(64)+COOH*(18) 7.359755e+22 -0.106 6.489
969. CHOX2(64) + COOH*(18) ⇔ X(1) + SX(355) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -81.1-32.1-15.8-7.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(938.263,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 224.25
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = 223.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(355); COOH*(18), SX(355); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(64)+COOH*(18)=X(1)+SX(355) 7.620000e+20 0.000 224.250
970. X(1) + SX(356) ⇔ CHOX2(64) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.62
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -52.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(356), CHOX2(64); SX(356), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(356)=CHOX2(64)+COOH*(18) 3.562000e+21 0.000 37.589
971. CO2*(15) + SX(338) ⇔ CHOX2(64) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -43.75
S298 (cal/mol*K) = -14.61
G298 (kcal/mol) = -39.40
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(338)=CHOX2(64)+COOH*(18) 6.761273e+13 1.181 22.574
972. COX2(327) + HCOOH*(19) ⇔ CHOX2(64) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -59.69
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -59.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(327)+HCOOH*(19)=CHOX2(64)+COOH*(18) 3.380637e+13 1.181 22.574
973. OH*(12) + SX(350) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -153.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.46
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -72.18
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -153.7 to 0.0 kJ/mol. OH*(12)+SX(350)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
974. HCOO*(17) + SX(338) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -101.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.41
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -48.79
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -101.3 to 0.0 kJ/mol. HCOO*(17)+SX(338)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
975. HCO*(16) + SX(341) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -209.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.30
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -99.30
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -209.8 to 0.0 kJ/mol. HCO*(16)+SX(341)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
976. COOH*(18) + SX(338) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -108.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -51.88
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -49.36
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -108.5 to 0.0 kJ/mol. COOH*(18)+SX(338)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
977. H*(10) + SX(356) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -119.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.93
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -56.32
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.1 to 0.0 kJ/mol. H*(10)+SX(356)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
978. H*(10) + SX(352) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -168.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -80.70
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -80.67
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -168.8 to 0.0 kJ/mol. H*(10)+SX(352)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
979. CHOX2(64) + HCOOH*(19) ⇔ OH*(12) + SX(348) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+6.2+9.6+11.3
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(184.409,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 44.07
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = 44.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=OH*(12)+SX(348) 1.036968e+17 0.937 44.075
981. CHOX2(64) + HCOOH*(19) ⇔ HCO*(16) + SX(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.05
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -32.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=HCO*(16)+SX(55) 1.036968e+17 0.937 29.088
983. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(354) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.86
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 23.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(354) 1.036968e+17 0.937 29.088
984. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -16.74
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -16.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(351) 1.036968e+17 0.937 29.088
985. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(333) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.5-7.1+1.4+5.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(487.029,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 116.40
S298 (cal/mol*K) = 13.36
G298 (kcal/mol) = 112.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(333); HCOOH*(19), SX(333); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(333) 2.176000e+22 0.000 116.403
986. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(334) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.6-14.0-2.8+2.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(642.063,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 153.46
S298 (cal/mol*K) = 6.69
G298 (kcal/mol) = 151.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(334); HCOOH*(19), SX(334); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(334) 3.234000e+23 0.000 153.457
987. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(357) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7+0.8+5.9+8.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(296.567,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 70.88
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = 68.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(357) 1.814000e+20 0.000 70.881
988. CHOX2(64) + HCOOH*(19) ⇔ CHX(34) + SX(303) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.0-0.9+4.8+7.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(327.854,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.36
S298 (cal/mol*K) = 12.49
G298 (kcal/mol) = 74.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(34)+SX(303) 1.814000e+20 0.000 78.359
989. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(358) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.9-11.3-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(527.762,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 126.14
S298 (cal/mol*K) = 5.12
G298 (kcal/mol) = 124.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(358) 1.814000e+20 0.000 126.138
990. CHOX2(64) + HCOOH*(19) ⇔ CHX(34) + SX(305) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.7-11.2-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(526.36,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 125.80
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 122.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(34)+SX(305) 1.814000e+20 0.000 125.803
991. CHOX2(64) + HCOOH*(19) ⇔ COXX(63) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.1+13.5+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(78.8721,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.85
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 18.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=COXX(63)+CH3O2X(50) 1.814000e+20 0.000 18.851
992. HCO*(16) + SX(338) ⇔ CHOX2(64) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -90.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -43.11
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = -44.65
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -90.2 to 0.0 kJ/mol. HCO*(16)+SX(338)=CHOX2(64)+CH2O*(20) 1.000000e+17 0.000 0.000
993. H*(10) + SX(350) ⇔ CHOX2(64) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -115.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = 9.81
G298 (kcal/mol) = -58.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -115.3 to 0.0 kJ/mol. H*(10)+SX(350)=CHOX2(64)+CH2O*(20) 1.000000e+17 0.000 0.000
995. CHOX2(64) + CH2O*(20) ⇔ H*(10) + SX(348) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.73
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 30.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH2O*(20)=H*(10)+SX(348) 2.073936e+17 0.937 29.088
996. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(331) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-4.2+3.3+7.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(432.384,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 103.34
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 105.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(331); CH2O*(20), SX(331); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(331) 2.176000e+22 0.000 103.342
997. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(332) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.5-12.0-1.5+3.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(602.794,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 144.07
S298 (cal/mol*K) = -11.38
G298 (kcal/mol) = 147.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(332); CH2O*(20), SX(332); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(332) 3.234000e+23 0.000 144.071
998. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(359) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.7+7.2+9.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(259.346,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.99
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(359) 1.814000e+20 0.000 61.985
999. CHOX2(64) + CH2O*(20) ⇔ CHX(34) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(283.926,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.86
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 70.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(34)+SX(307) 1.814000e+20 0.000 67.860
1000. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(360) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-8.5-0.3+3.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(474.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 113.41
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = 116.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(360) 1.814000e+20 0.000 113.406
1001. CHOX2(64) + CH2O*(20) ⇔ CHX(34) + SX(309) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.08
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 116.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(34)+SX(309) 1.814000e+20 0.000 114.082
1002. CHOX2(64) + CH2O*(20) ⇔ COXX(63) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.33
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = -11.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=COXX(63)+CH3OX(47) 1.814000e+20 0.000 9.685
1003. O*(11) + SX(361) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -0.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(361), CH3O*(21); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(361)=CHOX2(64)+CH3O*(21) 3.298000e+21 0.000 0.000
1004. O*(11) + SX(362) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(362)=CHOX2(64)+CH3O*(21) 1.174481e+14 1.215 15.738 DUPLICATE
1005. CHX(34) + SX(312) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.40
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -102.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(34)+SX(312)=CHOX2(64)+CH3O*(21) 1.036968e+17 0.937 29.088
1006. O*(11) + SX(362) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(362)=CHOX2(64)+CH3O*(21) 1.174481e+14 1.215 15.738 DUPLICATE
1008. X(1) + SX(58) ⇔ CHOX2(64) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+10.5+13.5+14.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(172.973,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.28
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 41.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(58), CH3O*(21); SX(58), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction. X(1)+SX(58)=CHOX2(64)+CH3O*(21) 1.460000e+24 -0.213 41.342
1009. X(1) + SX(363) ⇔ CHOX2(64) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -87.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(363), CHOX2(64); SX(363), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(363)=CHOX2(64)+CH3O*(21) 3.562000e+21 0.000 37.589
1010. CH2O*(20) + SX(338) ⇔ CHOX2(64) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.88
S298 (cal/mol*K) = -27.35
G298 (kcal/mol) = -41.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(338)=CHOX2(64)+CH3O*(21) 3.380637e+13 1.181 22.574
1011. COX2(327) + CH3OH*(23) ⇔ CHOX2(64) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.22
S298 (cal/mol*K) = -11.63
G298 (kcal/mol) = -45.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(327)+CH3OH*(23)=CHOX2(64)+CH3O*(21) 3.380637e+13 1.181 22.574
1012. O*(11) + SX(364) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -3.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(364), CH3O2*(22); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(364)=CHOX2(64)+CH3O2*(22) 3.298000e+21 0.000 0.000
1013. O*(11) + SX(365) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(365)=CHOX2(64)+CH3O2*(22) 1.174481e+14 1.215 15.738 DUPLICATE
1014. CHX(34) + SX(317) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -98.95
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -98.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(34)+SX(317)=CHOX2(64)+CH3O2*(22) 1.036968e+17 0.937 29.088
1015. COXX(63) + SX(186) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.77
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = 21.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(186)=CHOX2(64)+CH3O2*(22) 2.073936e+17 0.937 29.088
1016. O*(11) + SX(365) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(365)=CHOX2(64)+CH3O2*(22) 1.174481e+14 1.215 15.738 DUPLICATE
1017. CH2O*(20) + SX(55) ⇔ CHOX2(64) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+5.9+9.3+11.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(199.015,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.57
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = 49.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(55)=CHOX2(64)+CH3O2*(22) 1.814000e+20 0.000 47.566
1019. X(1) + SX(366) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+8.8+12.3+14.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(204.981,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 48.99
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 46.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(366), CH3O2*(22); SX(366), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(366)=CHOX2(64)+CH3O2*(22) 1.460000e+24 -0.213 48.992
1020. X(1) + SX(367) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -79.60
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -79.93
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(367), CHOX2(64); SX(367), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(367)=CHOX2(64)+CH3O2*(22) 3.562000e+21 0.000 37.589
1021. CH2O*(20) + SX(341) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -86.79
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = -82.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(341)=CHOX2(64)+CH3O2*(22) 3.380637e+13 1.181 22.574
1022. SX(338) + HCOOH*(19) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -29.59
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -27.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW SX(338)+HCOOH*(19)=CHOX2(64)+CH3O2*(22) 3.380637e+13 1.181 22.574
1023. COX2(327) + SX(186) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.57
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = -43.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(327)+SX(186)=CHOX2(64)+CH3O2*(22) 6.761273e+13 1.181 22.574
1024. OH*(12) + SX(362) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -162.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -77.64
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -78.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -162.4 to 0.0 kJ/mol. OH*(12)+SX(362)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1025. SX(338) + CH3O*(21) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -130.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.34
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -62.72
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -130.4 to 0.0 kJ/mol. SX(338)+CH3O*(21)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1026. SX(341) + CH3X(57) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -220.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -105.48
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = -105.94
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -220.7 to 0.0 kJ/mol. SX(341)+CH3X(57)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1027. SX(338) + CH3OX(47) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -101.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.66
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -48.98
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -101.8 to 0.0 kJ/mol. SX(338)+CH3OX(47)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1028. H*(10) + SX(365) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -149.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -71.42
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -72.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -149.4 to 0.0 kJ/mol. H*(10)+SX(365)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1029. H*(10) + SX(363) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -216.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.55
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -105.06
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -216.6 to 0.0 kJ/mol. H*(10)+SX(363)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1030. CHOX2(64) + CH3OH*(23) ⇔ OH*(12) + SX(361) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.90
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = 19.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=OH*(12)+SX(361) 1.036968e+17 0.937 29.088
1032. CHOX2(64) + CH3OH*(23) ⇔ SX(55) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.87
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = -26.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=SX(55)+CH3X(57) 1.036968e+17 0.937 29.088
1033. CHOX2(64) + CH3OH*(23) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -7.44
G298 (kcal/mol) = -0.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=CH2OX2(53)+CH3OX(47) 3.110904e+17 0.937 29.088
1034. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(364) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.75
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 23.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(364) 3.110904e+17 0.937 29.088
1035. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.50
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -23.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(58) 1.036968e+17 0.937 29.088
1036. H*(10) + SX(338) ⇔ H2X(51) + CHOX2(64) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -86.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -41.21
S298 (cal/mol*K) = 11.56
G298 (kcal/mol) = -44.66
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -86.2 to 0.0 kJ/mol. H*(10)+SX(338)=H2X(51)+CHOX2(64) 1.000000e+17 0.000 0.000
1038. O*(11) + SX(368) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -248.66
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -242.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(368), CHOX2(64); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(368)=COXX(63)+CHOX2(64) 3.298000e+21 0.000 0.000
1039. CO2X3(277) + CHX(34) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -190.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(277), CHOX2(64); CHX(34), COXX(63); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(277)+CHX(34)=COXX(63)+CHOX2(64) 8.800000e+22 0.101 10.134
1040. O*(11) + SX(369) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -257.96
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = -250.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(369), COXX(63); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(369)=COXX(63)+CHOX2(64) 3.298000e+21 0.000 0.000
1041. CX(33) + SX(339) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -147.31
S298 (cal/mol*K) = -13.96
G298 (kcal/mol) = -143.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(339), COXX(63); CX(33), CHOX2(64); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+SX(339)=COXX(63)+CHOX2(64) 4.860000e+21 -0.312 28.418
1042. O*(11) + SX(370) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -180.39
S298 (cal/mol*K) = -15.54
G298 (kcal/mol) = -175.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=COXX(63)+CHOX2(64) 1.174481e+14 1.215 15.738 DUPLICATE
1043. CO2X3(322) + CHX(34) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.57
S298 (cal/mol*K) = -16.28
G298 (kcal/mol) = -95.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CO2X3(322)+CHX(34)=COXX(63)+CHOX2(64) 1.036968e+17 0.937 29.088
1044. COXX(63) + CHOX2(276) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.88
S298 (cal/mol*K) = -4.79
G298 (kcal/mol) = -49.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+CHOX2(276)=COXX(63)+CHOX2(64) 1.036968e+17 0.937 29.088
1045. O*(11) + SX(370) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -180.39
S298 (cal/mol*K) = -15.54
G298 (kcal/mol) = -175.76
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=COXX(63)+CHOX2(64) 4.224268e+14 1.381 35.330 DUPLICATE
1046. CX(33) + SX(371) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -166.12
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -162.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(33)+SX(371)=COXX(63)+CHOX2(64) 1.036968e+17 0.937 29.088
1047. COX2(327) + CHOX2(64) ⇔ COXX(63) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -6.06
G298 (kcal/mol) = -64.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COX2(327)+CHOX2(64)=COXX(63)+CHOX2(64) 1.814000e+20 0.000 9.685
1048. SX(372) ⇔ COXX(63) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -225.91
S298 (cal/mol*K) = -28.39
G298 (kcal/mol) = -217.45
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(372), CHOX2(64); SX(372), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(372)=COXX(63)+CHOX2(64) 8.960000e+10 0.422 0.000
1049. X(1) + SX(373) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -251.10
S298 (cal/mol*K) = -15.59
G298 (kcal/mol) = -246.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(373), CHOX2(64); SX(373), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(373)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
1050. X(1) + SX(374) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -204.94
S298 (cal/mol*K) = -19.41
G298 (kcal/mol) = -199.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(374), COXX(63); SX(374), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(374)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
1051. X(1) + SX(375) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -174.09
S298 (cal/mol*K) = -23.04
G298 (kcal/mol) = -167.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(375), CHOX2(64); SX(375), COXX(63); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(375)=COXX(63)+CHOX2(64) 3.562000e+21 0.000 37.589
1052. COX2(327) + CHOX2(276) ⇔ COXX(63) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -117.22
S298 (cal/mol*K) = -10.84
G298 (kcal/mol) = -113.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(327)+CHOX2(276)=COXX(63)+CHOX2(64) 3.380637e+13 1.181 22.574
1053. O*(11) + SX(376) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -169.00
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = -163.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(376), CHOX2(64); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(376)=CHOX2(64)+CHOX2(64) 3.298000e+21 0.000 0.000
1054. CHX(34) + SX(339) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.70
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -113.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(339), CHOX2(64); CHX(34), CHOX2(64); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(34)+SX(339)=CHOX2(64)+CHOX2(64) 8.800000e+22 0.101 10.134
1056. O*(11) + SX(377) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.6+11.9+12.7
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -179.60
S298 (cal/mol*K) = -12.79
G298 (kcal/mol) = -175.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(377)=CHOX2(64)+CHOX2(64) 2.348962e+14 1.215 15.738
1057. CHX(34) + SX(371) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.51
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -132.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(34)+SX(371)=CHOX2(64)+CHOX2(64) 1.036968e+17 0.937 29.088
1058. COXX(63) + SX(338) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.23
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -43.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(338)=CHOX2(64)+CHOX2(64) 1.036968e+17 0.937 29.088
1059. COX2(327) + CH2OX2(53) ⇔ CHOX2(64) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -59.80
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -58.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COX2(327)+CH2OX2(53)=CHOX2(64)+CHOX2(64) 3.628000e+20 0.000 9.685
1060. SX(378) ⇔ CHOX2(64) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -146.25
S298 (cal/mol*K) = -23.17
G298 (kcal/mol) = -139.34
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(378), CHOX2(64); SX(378), CHOX2(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(378)=CHOX2(64)+CHOX2(64) 8.960000e+10 0.422 0.000
1061. X(1) + SX(379) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -173.66
S298 (cal/mol*K) = -14.44
G298 (kcal/mol) = -169.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(379), CHOX2(64); SX(379), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(379)=CHOX2(64)+CHOX2(64) 1.460000e+24 -0.213 12.978
1062. X(1) + SX(380) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = -20.90
G298 (kcal/mol) = -3.44
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(380), CHOX2(64); SX(380), CHOX2(64); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(380)=CHOX2(64)+CHOX2(64) 3.282000e+20 0.000 57.651
1063. X(1) + SX(381) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -208.93
S298 (cal/mol*K) = -14.88
G298 (kcal/mol) = -204.49
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(381), CHOX2(64); SX(381), CHOX2(64); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(381)=CHOX2(64)+CHOX2(64) 3.562000e+21 0.000 37.589
1064. COX2(327) + SX(338) ⇔ CHOX2(64) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -111.57
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -108.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(327)+SX(338)=CHOX2(64)+CHOX2(64) 3.380637e+13 1.181 22.574
1065. CH2OX2(53) ⇔ O*(11) + CH2X(54) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.8
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.0071,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.95
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2OX2(53), O*(11); CH2OX2(53), CH2X(54); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. CH2OX2(53)=O*(11)+CH2X(54) 8.960000e+10 0.422 14.581
1066. CH2OX2(53) ⇔ SX(382) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-2.4+2.5+5.0
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(282.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 67.47
S298 (cal/mol*K) = 13.40
G298 (kcal/mol) = 63.48
! Template reaction: Surface_Migration ! Flux pairs: CH2OX2(53), SX(382); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH2OX2(53)=SX(382) 2.225779e+12 0.000 67.469
1067. H*(10) + HCOX(383) ⇔ X(1) + CH2OX2(53) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.1+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(100.345,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 20 used for O=C;H* Exact match found for rate rule [O=C;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -11.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOX(383), CH2OX2(53); H*(10), CH2OX2(53); ! From training reaction 20 used for O=C;H* ! Exact match found for rate rule [O=C;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+HCOX(383)=X(1)+CH2OX2(53) 2.122000e+23 0.000 23.983
1068. X(1) + CH2OX2(53) ⇔ O*(11) + CH2X2(384) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+2.4+7.3+9.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(278.175,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 66.49
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(53), O*(11); CH2OX2(53), CH2X2(384); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(53)=O*(11)+CH2X2(384) 8.733000e+20 0.000 66.485
1069. X(1) + CH2OX2(53) ⇔ OX2(265) + CH2X(54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.465,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 73.01
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 73.86
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(53), CH2X(54); CH2OX2(53), OX2(265); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(53)=OX2(265)+CH2X(54) 1.460000e+24 -0.213 73.008
1070. CO2(4) + CH2OX2(53) ⇔ SX(385) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(304.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -25.88
G298 (kcal/mol) = 80.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(385); CH2OX2(53), SX(385); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(53)=SX(385) 1.000e-01 0.000 72.779 STICK
1071. CO2(4) + CH2OX2(53) ⇔ SX(386) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(231.744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.35
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 64.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(386); CH2OX2(53), SX(386); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(386) 1.000e-01 0.000 55.388 STICK
1072. CO2(4) + CH2OX2(53) ⇔ SX(387) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(268.073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.67
S298 (cal/mol*K) = -22.03
G298 (kcal/mol) = 70.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(387); CH2OX2(53), SX(387); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(387) 1.000e-01 0.000 64.071 STICK
1073. CO2(4) + CH2OX2(53) ⇔ SX(388) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(475.254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.43
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = 120.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(388); CH2OX2(53), SX(388); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(388) 1.000e-01 0.000 113.589 STICK
1074. CH2O(6) + CH2OX2(53) ⇔ SX(389) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(176.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 42.23
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = 50.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(389); CH2OX2(53), SX(389); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(53)=SX(389) 5.000e-02 0.000 42.228 STICK
1075. CH2O(6) + CH2OX2(53) ⇔ SX(390) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(390); CH2OX2(53), SX(390); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(390) 5.000e-02 0.000 32.322 STICK DUPLICATE
1076. CH2O(6) + CH2OX2(53) ⇔ SX(390) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(390); CH2OX2(53), SX(390); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(390) 5.000e-02 0.000 32.322 STICK DUPLICATE
1077. CH2O(6) + CH2OX2(53) ⇔ SX(391) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(441.717,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 105.27
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 113.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(391); CH2OX2(53), SX(391); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(391) 5.000e-02 0.000 105.573 STICK
1078. CH2OX2(53) + HCOOH(7) ⇔ SX(392) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(247.243,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.09
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = 65.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(392); CH2OX2(53), SX(392); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(392) 5.000e-02 0.000 59.093 STICK
1079. CH2OX2(53) + HCOOH(7) ⇔ SX(393) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(216.058,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 51.64
S298 (cal/mol*K) = -24.42
G298 (kcal/mol) = 58.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(393); CH2OX2(53), SX(393); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(393) 5.000e-02 0.000 51.639 STICK
1080. CH2OX2(53) + HCOOH(7) ⇔ SX(394) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(227.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 54.44
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 61.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(394); CH2OX2(53), SX(394); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(394) 5.000e-02 0.000 54.437 STICK
1081. CH2OX2(53) + HCOOH(7) ⇔ SX(395) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(506.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.16
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = 127.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(395); CH2OX2(53), SX(395); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(395) 5.000e-02 0.000 121.163 STICK
1082. CH2OX2(53) + HCOOCH3(9) ⇔ SX(396) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(250.634,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = 67.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(396); CH2OX2(53), SX(396); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(396) 5.000e-02 0.000 59.903 STICK
1083. CH2OX2(53) + HCOOCH3(9) ⇔ SX(397) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(219.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 52.45
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = 60.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(397); CH2OX2(53), SX(397); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(397) 5.000e-02 0.000 52.449 STICK
1084. CH2OX2(53) + HCOOCH3(9) ⇔ SX(398) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = 62.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(398); CH2OX2(53), SX(398); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(398) 5.000e-02 0.000 55.247 STICK
1085. CH2OX2(53) + HCOOCH3(9) ⇔ SX(399) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(510.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.97
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 129.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(399); CH2OX2(53), SX(399); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(399) 5.000e-02 0.000 121.973 STICK
1086. O*(11) + CH3X(400) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+11.5+13.7+14.8
SurfaceArrhenius(A=(7.30862e+15,'m^2/(mol*s)'), n=0.639876, Ea=(120.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.30
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 2.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3X(400)=H*(10)+CH2OX2(53) 7.308616e+19 0.640 28.743
1087. HOX2(275) + CH2X(54) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.39
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -28.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOX2(275)+CH2X(54)=H*(10)+CH2OX2(53) 1.036968e+17 0.937 29.088
1088. X(1) + SX(401) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.55
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 1.70
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(401), H*(10); SX(401), CH2OX2(53); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(401)=H*(10)+CH2OX2(53) 2.439500e+19 0.000 4.843
1089. X(1) + CH3OX(402) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.4+15.9
SurfaceArrhenius(A=(1.155e+17,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.74
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -15.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(402), H*(10); CH3OX(402), CH2OX2(53); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+CH3OX(402)=H*(10)+CH2OX2(53) 1.155000e+21 0.087 13.337
1090. H2X(51) + HCOX(383) ⇔ H*(10) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.20
S298 (cal/mol*K) = -25.49
G298 (kcal/mol) = -12.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+HCOX(383)=H*(10)+CH2OX2(53) 6.761273e+13 1.181 22.574
1091. O2X2(187) + CH2X(54) ⇔ O*(11) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.91
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -64.56
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(187), CH2OX2(53); CH2X(54), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(187)+CH2X(54)=O*(11)+CH2OX2(53) 2.780000e+21 0.101 4.541
1092. OH*(12) + HCOX(383) ⇔ O*(11) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.26
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -13.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOX(383)=O*(11)+CH2OX2(53) 1.814000e+20 0.000 9.685
1093. X(1) + SX(307) ⇔ O*(11) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.87
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = -43.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(307), CH2OX2(53); SX(307), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(307)=O*(11)+CH2OX2(53) 1.746600e+21 0.000 10.838
1094. X(1) + SX(309) ⇔ O*(11) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -94.09
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -89.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(309), CH2OX2(53); SX(309), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(309)=O*(11)+CH2OX2(53) 2.551045e+21 0.000 24.790
1095. O*(11) + SX(401) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(401)=OH*(12)+CH2OX2(53) 1.174481e+14 1.215 15.738 DUPLICATE
1096. HO2X(279) + CH2X(54) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.16
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -102.54
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW HO2X(279)+CH2X(54)=OH*(12)+CH2OX2(53) 1.036968e+17 0.937 29.088
1097. O*(11) + CH3OX(402) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = -13.44
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OX(402)=OH*(12)+CH2OX2(53) 4.215000e+24 -0.101 22.156
1098. O*(11) + SX(401) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(401)=OH*(12)+CH2OX2(53) 4.224268e+14 1.381 35.330 DUPLICATE
1099. X(1) + SX(403) ⇔ OH*(12) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.69
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 7.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(403), CH2OX2(53); SX(403), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(403)=OH*(12)+CH2OX2(53) 3.562000e+21 0.000 37.589
1100. X(1) + SX(404) ⇔ OH*(12) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -61.67
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -59.12
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(404), CH2OX2(53); SX(404), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(404)=OH*(12)+CH2OX2(53) 3.562000e+21 0.000 37.589
1101. H2O*(13) + HCOX(383) ⇔ OH*(12) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.79
S298 (cal/mol*K) = -16.96
G298 (kcal/mol) = 10.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOX(383)=OH*(12)+CH2OX2(53) 6.761273e+13 1.181 22.574
1102. OH*(12) + CH3OX(402) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.36
S298 (cal/mol*K) = 12.17
G298 (kcal/mol) = -37.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.9 to 0.0 kJ/mol. OH*(12)+CH3OX(402)=H2O*(13)+CH2OX2(53) 3.000000e+17 0.000 0.000
1103. OH*(12) + SX(401) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -37.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -20.74
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.8 to 0.0 kJ/mol. OH*(12)+SX(401)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1104. H*(10) + SX(403) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.93
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -14.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.1 to 0.0 kJ/mol. H*(10)+SX(403)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1105. H*(10) + SX(404) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -168.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -80.30
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -81.56
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -168.0 to 0.0 kJ/mol. H*(10)+SX(404)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1106. O*(11) + SX(405) ⇔ CO*(14) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.71
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -24.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(405), CH2OX2(53); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(405)=CO*(14)+CH2OX2(53) 3.298000e+21 0.000 0.000
1107. CO*(14) + CH2OX2(53) ⇔ CO2XX(282) + CH2X(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.08
S298 (cal/mol*K) = -11.52
G298 (kcal/mol) = -15.65
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(53), CO2XX(282); CO*(14), CH2X(54); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CH2OX2(53)=CO2XX(282)+CH2X(54) 1.390000e+21 0.101 4.541
1108. HCO*(16) + HCOX(383) ⇔ CO*(14) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.10
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -13.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOX(383)=CO*(14)+CH2OX2(53) 1.814000e+20 0.000 9.685
1109. X(1) + SX(406) ⇔ CO*(14) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -59.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(406), CH2OX2(53); SX(406), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(406)=CO*(14)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1110. X(1) + SX(407) ⇔ CO*(14) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -67.30
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -64.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(407), CH2OX2(53); SX(407), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(407)=CO*(14)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1111. CO*(14) + CH2OX2(53) ⇔ X(1) + SX(268) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.2-7.3+1.0+5.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(476.414,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 113.87
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 112.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(268); CO*(14), SX(268); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(53)=X(1)+SX(268) 3.799000e+21 0.000 113.866
1112. CO*(14) + CH2OX2(53) ⇔ X(1) + SX(269) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-8.4+0.3+4.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(497.127,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 118.82
S298 (cal/mol*K) = 9.42
G298 (kcal/mol) = 116.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(269); CO*(14), SX(269); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(53)=X(1)+SX(269) 3.799000e+21 0.000 118.816
1113. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(385) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3+2.4+7.6+10.3
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(300.167,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 71.74
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = 72.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(385); CO2*(15), SX(385); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(53)=X(1)+SX(385) 1.243000e+22 0.000 71.742
1114. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(386) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+6.5+10.5+12.4
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(227.245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 54.31
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = 56.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(386); CO2*(15), SX(386); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(53)=X(1)+SX(386) 2.325841e+22 0.000 54.313
1115. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(387) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+3.1+7.5+9.7
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(262.043,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 62.63
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = 62.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(387); CO2*(15), SX(387); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(53)=X(1)+SX(387) 4.657475e+22 -0.635 62.630
1116. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(388) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.2-7.8+0.3+4.3
SurfaceArrhenius(A=(4.65747e+18,'m^2/(mol*s)'), n=-0.634662, Ea=(470.267,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 112.40
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = 112.14
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(388); CO2*(15), SX(388); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(53)=X(1)+SX(388) 4.657475e+22 -0.635 112.396
1117. CO2*(15) + CH2OX2(53) ⇔ O*(11) + SX(408) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+5.5+9.2+11.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(211.31,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 50.50
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = 49.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=O*(11)+SX(408) 3.628000e+20 0.000 50.504
1118. CO2*(15) + CH2OX2(53) ⇔ CO3X2(287) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-4.2+2.7+6.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(396.744,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 94.82
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = 96.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=CO3X2(287)+CH2X(54) 3.628000e+20 0.000 94.824
1119. CO2*(15) + CH2OX2(53) ⇔ O*(11) + SX(407) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8+0.4+5.8+8.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(309.689,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 74.02
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = 76.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=O*(11)+SX(407) 3.628000e+20 0.000 74.018
1120. CO2*(15) + CH2OX2(53) ⇔ CO3X2(288) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.7-15.1-4.5+0.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(605.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 144.72
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 145.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=CO3X2(288)+CH2X(54) 3.628000e+20 0.000 144.715
1121. O*(11) + SX(409) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.17
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = -6.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(409)=HCO*(16)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1122. SX(290) + CH2X(54) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.37
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -28.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(290)+CH2X(54)=HCO*(16)+CH2OX2(53) 1.036968e+17 0.937 29.088
1123. CO*(14) + CH3OX(402) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.48
S298 (cal/mol*K) = 5.91
G298 (kcal/mol) = -13.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OX(402)=HCO*(16)+CH2OX2(53) 3.110904e+17 0.937 29.088
1124. CO*(14) + SX(401) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.81
S298 (cal/mol*K) = 2.69
G298 (kcal/mol) = 4.01
! Template reaction: Surface_Abstraction_vdW ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(401)=HCO*(16)+CH2OX2(53) 1.036968e+17 0.937 29.088
1125. HCO*(16) + CH2OX2(53) ⇔ X(1) + SX(331) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.6+0.6+4.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(468.618,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 112.00
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 110.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(331); HCO*(16), SX(331); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(53)=X(1)+SX(331) 7.620000e+20 0.000 112.002
1126. HCO*(16) + CH2OX2(53) ⇔ X(1) + SX(332) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.9-16.5-5.4+0.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(639.028,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 152.73
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 152.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(332); HCO*(16), SX(332); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(53)=X(1)+SX(332) 7.620000e+20 0.000 152.731
1127. X(1) + SX(410) ⇔ HCO*(16) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -31.81
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -31.67
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(410), CH2OX2(53); SX(410), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(410)=HCO*(16)+CH2OX2(53) 3.562000e+21 0.000 37.589
1128. X(1) + SX(411) ⇔ HCO*(16) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -5.23
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -5.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(411), CH2OX2(53); SX(411), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(411)=HCO*(16)+CH2OX2(53) 3.562000e+21 0.000 37.589
1129. HCOX(383) + CH2O*(20) ⇔ HCO*(16) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -18.30
S298 (cal/mol*K) = -19.10
G298 (kcal/mol) = -12.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+CH2O*(20)=HCO*(16)+CH2OX2(53) 6.761273e+13 1.181 22.574
1130. O*(11) + SX(411) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.85
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -13.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(411)=HCOO*(17)+CH2OX2(53) 1.174481e+14 1.215 15.738 DUPLICATE
1131. SX(294) + CH2X(54) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.38
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -124.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW SX(294)+CH2X(54)=HCOO*(17)+CH2OX2(53) 1.036968e+17 0.937 29.088
1132. O*(11) + SX(410) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.44
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -39.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(410)=HCOO*(17)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1133. O*(11) + SX(411) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.85
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -13.12
! Template reaction: Surface_Abstraction_vdW ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(411)=HCOO*(17)+CH2OX2(53) 1.174481e+14 1.215 15.738 DUPLICATE
1134. X(1) + SX(412) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.55
S298 (cal/mol*K) = -14.56
G298 (kcal/mol) = -7.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(412), CH2OX2(53); SX(412), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(412)=HCOO*(17)+CH2OX2(53) 3.562000e+21 0.000 37.589
1135. X(1) + SX(413) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.54
S298 (cal/mol*K) = -15.41
G298 (kcal/mol) = -49.94
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(413), CH2OX2(53); SX(413), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(413)=HCOO*(17)+CH2OX2(53) 3.562000e+21 0.000 37.589
1136. CO2*(15) + CH3OX(402) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.9+10.8+11.7
SurfaceArrhenius(A=(2.02838e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.39
S298 (cal/mol*K) = -15.19
G298 (kcal/mol) = -9.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OX(402)=HCOO*(17)+CH2OX2(53) 2.028382e+14 1.181 22.574
1137. CO2*(15) + SX(401) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 1.90
S298 (cal/mol*K) = -18.41
G298 (kcal/mol) = 7.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(401)=HCOO*(17)+CH2OX2(53) 6.761273e+13 1.181 22.574
1138. HCOX(383) + HCOOH*(19) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -13.00
S298 (cal/mol*K) = -15.18
G298 (kcal/mol) = -8.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+HCOOH*(19)=HCOO*(17)+CH2OX2(53) 3.380637e+13 1.181 22.574
1139. O*(11) + SX(414) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.18
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = 4.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(414)=COOH*(18)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1140. SX(298) + CH2X(54) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.43
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -20.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(298)+CH2X(54)=COOH*(18)+CH2OX2(53) 1.036968e+17 0.937 29.088
1141. CO*(14) + SX(403) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.62
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = 0.43
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(403)=COOH*(18)+CH2OX2(53) 1.036968e+17 0.937 29.088
1142. CO*(14) + SX(404) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -66.99
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -66.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(404)=COOH*(18)+CH2OX2(53) 1.036968e+17 0.937 29.088
1143. COOH*(18) + CH2OX2(53) ⇔ X(1) + SX(415) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.3-2.2+4.2+7.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(365.473,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 87.35
S298 (cal/mol*K) = -2.81
G298 (kcal/mol) = 88.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(415); COOH*(18), SX(415); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(53)=X(1)+SX(415) 7.620000e+20 0.000 87.350
1144. COOH*(18) + CH2OX2(53) ⇔ X(1) + SX(416) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.5-16.8-5.6+0.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(644.656,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 154.08
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = 154.67
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(416); COOH*(18), SX(416); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(53)=X(1)+SX(416) 7.620000e+20 0.000 154.076
1145. X(1) + SX(417) ⇔ COOH*(18) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -20.27
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -19.79
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(417), CH2OX2(53); SX(417), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(417)=COOH*(18)+CH2OX2(53) 3.562000e+21 0.000 37.589
1146. X(1) + SX(418) ⇔ COOH*(18) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 1.47
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = 0.80
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(418), CH2OX2(53); SX(418), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(418)=COOH*(18)+CH2OX2(53) 3.562000e+21 0.000 37.589
1147. CO2*(15) + CH3OX(402) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.9+10.8+11.7
SurfaceArrhenius(A=(2.02838e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.92
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -9.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OX(402)=COOH*(18)+CH2OX2(53) 2.028382e+14 1.181 22.574
1148. CO2*(15) + SX(401) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.37
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = 7.96
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(401)=COOH*(18)+CH2OX2(53) 6.761273e+13 1.181 22.574
1149. HCOX(383) + HCOOH*(19) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -9.53
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -7.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+HCOOH*(19)=COOH*(18)+CH2OX2(53) 3.380637e+13 1.181 22.574
1150. OH*(12) + SX(410) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -93.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -44.70
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -44.80
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -93.5 to 0.0 kJ/mol. OH*(12)+SX(410)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1151. OH*(12) + SX(411) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -37.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.12
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -18.36
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.9 to 0.0 kJ/mol. OH*(12)+SX(411)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1152. HCOO*(17) + CH3OX(402) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.58
S298 (cal/mol*K) = 10.39
G298 (kcal/mol) = -18.68
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.6 to 0.0 kJ/mol. HCOO*(17)+CH3OX(402)=CH2OX2(53)+HCOOH*(19) 3.000000e+17 0.000 0.000
1153. HCOO*(17) + SX(401) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+12.7+12.8+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(5.21075,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from 1.5 to 5.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.71
S298 (cal/mol*K) = 7.17
G298 (kcal/mol) = -1.43
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 1.5 to 5.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(401)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 1.245
1154. HCO*(16) + SX(403) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -17.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -5.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.1 to 0.0 kJ/mol. HCO*(16)+SX(403)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1155. HCO*(16) + SX(404) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -156.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -72.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -156.0 to 0.0 kJ/mol. HCO*(16)+SX(404)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1156. COOH*(18) + CH3OX(402) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -39.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.05
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -19.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.9 to 0.0 kJ/mol. COOH*(18)+CH3OX(402)=CH2OX2(53)+HCOOH*(19) 3.000000e+17 0.000 0.000
1157. COOH*(18) + SX(401) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -5.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -2.00
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.8 to 0.0 kJ/mol. COOH*(18)+SX(401)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1158. H*(10) + SX(417) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -49.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -23.49
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.3 to 0.0 kJ/mol. H*(10)+SX(417)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1159. H*(10) + SX(418) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -3.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = -2.91
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -3.9 to 0.0 kJ/mol. H*(10)+SX(418)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1160. H*(10) + SX(412) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -10.34
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.8 to 0.0 kJ/mol. H*(10)+SX(412)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1161. H*(10) + SX(413) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = -53.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.8 to 0.0 kJ/mol. H*(10)+SX(413)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1162. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(392) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+4.3+9.0+11.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(272.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 65.07
S298 (cal/mol*K) = 10.78
G298 (kcal/mol) = 61.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(392); HCOOH*(19), SX(392); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(392) 3.061600e+22 0.000 65.073
1163. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(393) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.7+9.9+12.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(241.078,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 57.62
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = 55.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(393); HCOOH*(19), SX(393); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(393) 2.176000e+22 0.000 57.619
1164. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(394) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+6.3+10.7+12.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(252.783,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 60.42
S298 (cal/mol*K) = 10.16
G298 (kcal/mol) = 57.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(394); HCOOH*(19), SX(394); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(394) 3.234000e+23 0.000 60.417
1165. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(395) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.1-8.3+1.0+5.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(531.966,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 127.14
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 123.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(395); HCOOH*(19), SX(395); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(395) 3.234000e+23 0.000 127.143
1166. CH2OX2(53) + HCOOH*(19) ⇔ O*(11) + SX(419) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+4.9+8.7+10.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(218.153,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 52.14
S298 (cal/mol*K) = 12.62
G298 (kcal/mol) = 48.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=O*(11)+SX(419) 1.814000e+20 0.000 52.140
1167. CH2OX2(53) + HCOOH*(19) ⇔ CH2X(54) + SX(303) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.0-0.9+4.8+7.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(328.076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.41
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = 75.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CH2X(54)+SX(303) 1.814000e+20 0.000 78.412
1168. CH2OX2(53) + HCOOH*(19) ⇔ O*(11) + SX(420) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+1.5+6.4+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(281.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.35
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = 67.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=O*(11)+SX(420) 1.814000e+20 0.000 67.354
1169. CH2OX2(53) + HCOOH*(19) ⇔ CH2X(54) + SX(305) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.8-11.2-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(526.582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 125.86
S298 (cal/mol*K) = 10.02
G298 (kcal/mol) = 122.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CH2X(54)+SX(305) 1.814000e+20 0.000 125.856
1170. CH2OX2(53) + HCOOH*(19) ⇔ CHOX2(64) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.0+12.9+13.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(106.23,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 25.39
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 24.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CHOX2(64)+CH3O2X(50) 3.628000e+20 0.000 25.390
1171. HCO*(16) + CH3OX(402) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.28
S298 (cal/mol*K) = 14.30
G298 (kcal/mol) = -14.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.5 to 0.0 kJ/mol. HCO*(16)+CH3OX(402)=CH2O*(20)+CH2OX2(53) 3.000000e+17 0.000 0.000
1172. CH2O*(20) + CH2OX2(53) ⇔ HCO*(16) + SX(401) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -2.71
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.6 to 0.0 kJ/mol. CH2O*(20)+CH2OX2(53)=HCO*(16)+SX(401) 2.000000e+17 0.000 0.000
1173. H*(10) + SX(410) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -55.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -26.36
S298 (cal/mol*K) = 14.45
G298 (kcal/mol) = -30.66
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -55.1 to 0.0 kJ/mol. H*(10)+SX(410)=CH2O*(20)+CH2OX2(53) 1.000000e+17 0.000 0.000
1174. H*(10) + SX(411) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(4.03588,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 0.5 to 4.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.23
S298 (cal/mol*K) = 14.91
G298 (kcal/mol) = -4.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 0.5 to 4.0 kJ/mol to match endothermicity of reaction. H*(10)+SX(411)=CH2O*(20)+CH2OX2(53) 1.000000e+17 0.000 0.965
1175. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(389) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+6.5+10.5+12.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(228.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 56.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(389); CH2O*(20), SX(389); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(389) 3.061600e+22 0.000 54.717
1176. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(390) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+8.6+11.8+13.5
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(390); CH2O*(20), SX(390); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(390) 2.176000e+22 0.000 44.558 DUPLICATE
1177. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(390) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+9.8+13.0+14.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(390); CH2O*(20), SX(390); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(390) 3.234000e+23 0.000 44.558 DUPLICATE
1178. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(391) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.0-6.2+2.4+6.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(492.697,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 117.76
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 119.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(391); CH2O*(20), SX(391); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(391) 3.234000e+23 0.000 117.757
1179. CH2O*(20) + CH2OX2(53) ⇔ O*(11) + SX(421) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.8+10.0+11.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(180.932,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 43.24
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = 44.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=O*(11)+SX(421) 1.814000e+20 0.000 43.244
1180. CH2O*(20) + CH2OX2(53) ⇔ CH2X(54) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(284.149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.91
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CH2X(54)+SX(307) 1.814000e+20 0.000 67.913
1181. CH2O*(20) + CH2OX2(53) ⇔ O*(11) + SX(422) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+4.3+8.3+10.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(228.538,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 54.62
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = 59.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=O*(11)+SX(422) 1.814000e+20 0.000 54.622
1182. CH2O*(20) + CH2OX2(53) ⇔ CH2X(54) + SX(309) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 117.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CH2X(54)+SX(309) 1.814000e+20 0.000 114.135
1183. CH2O*(20) + CH2OX2(53) ⇔ CHOX2(64) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -20.74
G298 (kcal/mol) = -5.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CHOX2(64)+CH3OX(47) 3.628000e+20 0.000 9.685
1184. O*(11) + SX(423) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -1.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(423)=CH2OX2(53)+CH3O*(21) 1.174481e+14 1.215 15.738 DUPLICATE
1185. CH2X(54) + SX(312) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.45
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -103.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(54)+SX(312)=CH2OX2(53)+CH3O*(21) 1.036968e+17 0.937 29.088
1186. O*(11) + SX(424) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.21
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -4.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(424)=CH2OX2(53)+CH3O*(21) 1.405000e+24 -0.101 22.156
1187. O*(11) + SX(423) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -1.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(423)=CH2OX2(53)+CH3O*(21) 1.174481e+14 1.215 15.738 DUPLICATE
1188. X(1) + SX(425) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -1.51
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = 2.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(425), CH2OX2(53); SX(425), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(425)=CH2OX2(53)+CH3O*(21) 3.562000e+21 0.000 37.589
1189. X(1) + SX(426) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -63.45
S298 (cal/mol*K) = -10.27
G298 (kcal/mol) = -60.39
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(426), CH2OX2(53); SX(426), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(426)=CH2OX2(53)+CH3O*(21) 3.562000e+21 0.000 37.589
1190. CH2O*(20) + CH3OX(402) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -17.05
S298 (cal/mol*K) = -18.22
G298 (kcal/mol) = -11.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OX(402)=CH2OX2(53)+CH3O*(21) 1.014191e+14 1.181 22.574
1191. CH2O*(20) + SX(401) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.76
S298 (cal/mol*K) = -21.44
G298 (kcal/mol) = 5.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(401)=CH2OX2(53)+CH3O*(21) 3.380637e+13 1.181 22.574
1192. HCOX(383) + CH3OH*(23) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.94
S298 (cal/mol*K) = -15.20
G298 (kcal/mol) = 5.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+CH3OH*(23)=CH2OX2(53)+CH3O*(21) 3.380637e+13 1.181 22.574
1193. O*(11) + SX(427) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.66
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(427)=CH2OX2(53)+CH3O2*(22) 1.174481e+14 1.215 15.738 DUPLICATE
1194. CH2X(54) + SX(317) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -99.58
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(54)+SX(317)=CH2OX2(53)+CH3O2*(22) 1.036968e+17 0.937 29.088
1195. CHOX2(64) + SX(186) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.23
S298 (cal/mol*K) = -21.42
G298 (kcal/mol) = 15.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(186)=CH2OX2(53)+CH3O2*(22) 2.073936e+17 0.937 29.088
1196. O*(11) + SX(428) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 8.60
G298 (kcal/mol) = -8.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(428)=CH2OX2(53)+CH3O2*(22) 1.405000e+24 -0.101 22.156
1197. O*(11) + SX(427) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.66
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(427)=CH2OX2(53)+CH3O2*(22) 1.174481e+14 1.215 15.738 DUPLICATE
1198. X(1) + SX(429) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 6.66
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = 7.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(429), CH2OX2(53); SX(429), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(429)=CH2OX2(53)+CH3O2*(22) 3.562000e+21 0.000 37.589
1199. X(1) + SX(430) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.28
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -52.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(430), CH2OX2(53); SX(430), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(430)=CH2OX2(53)+CH3O2*(22) 3.562000e+21 0.000 37.589
1200. CH2O*(20) + SX(403) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.32
S298 (cal/mol*K) = -20.57
G298 (kcal/mol) = 11.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(403)=CH2OX2(53)+CH3O2*(22) 3.380637e+13 1.181 22.574
1201. CH2O*(20) + SX(404) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.05
S298 (cal/mol*K) = -19.53
G298 (kcal/mol) = -55.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(404)=CH2OX2(53)+CH3O2*(22) 3.380637e+13 1.181 22.574
1202. HCOOH*(19) + CH3OX(402) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.23
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 2.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OX(402)=CH2OX2(53)+CH3O2*(22) 1.014191e+14 1.181 22.574
1203. HCOOH*(19) + SX(401) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.52
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = 19.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(401)=CH2OX2(53)+CH3O2*(22) 3.380637e+13 1.181 22.574
1204. HCOX(383) + SX(186) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.41
S298 (cal/mol*K) = -28.96
G298 (kcal/mol) = 8.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+SX(186)=CH2OX2(53)+CH3O2*(22) 6.761273e+13 1.181 22.574
1205. OH*(12) + SX(424) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -46.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.41
S298 (cal/mol*K) = 5.47
G298 (kcal/mol) = -24.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -46.9 to 0.0 kJ/mol. OH*(12)+SX(424)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1206. OH*(12) + SX(423) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -39.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.65
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = -20.29
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.0 to 0.0 kJ/mol. OH*(12)+SX(423)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1207. CH3O*(21) + CH3OX(402) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -61.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -29.52
S298 (cal/mol*K) = 10.41
G298 (kcal/mol) = -32.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -61.7 to 0.0 kJ/mol. CH3O*(21)+CH3OX(402)=CH2OX2(53)+CH3OH*(23) 3.000000e+17 0.000 0.000
1208. CH3O*(21) + SX(401) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -27.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.23
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = -15.37
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -27.7 to 0.0 kJ/mol. CH3O*(21)+SX(401)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1209. CH3X(57) + SX(403) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -28.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.37
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -12.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.0 to 0.0 kJ/mol. CH3X(57)+SX(403)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1210. CH3X(57) + SX(404) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -166.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -78.89
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -166.8 to 0.0 kJ/mol. CH3X(57)+SX(404)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1211. CH3OX(47) + CH3OX(402) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.83
S298 (cal/mol*K) = 10.19
G298 (kcal/mol) = -18.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.1 to 0.0 kJ/mol. CH3OX(47)+CH3OX(402)=CH2OX2(53)+CH3OH*(23) 3.000000e+17 0.000 0.000
1212. CH3OX(47) + SX(401) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(7.20166,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from 1.0 to 7.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.45
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -1.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 1.0 to 7.2 kJ/mol to match endothermicity of reaction. CH3OX(47)+SX(401)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 1.721
1213. H*(10) + SX(428) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -53.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.50
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -28.07
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -53.3 to 0.0 kJ/mol. H*(10)+SX(428)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1214. H*(10) + SX(427) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -30.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.47
S298 (cal/mol*K) = 6.16
G298 (kcal/mol) = -16.31
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -30.3 to 0.0 kJ/mol. H*(10)+SX(427)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1215. H*(10) + SX(425) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = -0.81
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.0 to 0.0 kJ/mol. H*(10)+SX(425)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1216. H*(10) + SX(426) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -161.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -77.23
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = -77.46
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -161.6 to 0.0 kJ/mol. H*(10)+SX(426)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1217. H*(10) + CH3OX(402) ⇔ H2X(51) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -17.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.38
S298 (cal/mol*K) = 20.69
G298 (kcal/mol) = -14.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.5 to 0.0 kJ/mol. H*(10)+CH3OX(402)=H2X(51)+CH2OX2(53) 3.000000e+17 0.000 0.000
1218. H2X(51) + CH2OX2(53) ⇔ H*(10) + SX(401) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -16.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.91
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = -2.70
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.5 to 0.0 kJ/mol. H2X(51)+CH2OX2(53)=H*(10)+SX(401) 2.000000e+17 0.000 0.000
1219. O*(11) + SX(431) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -186.06
S298 (cal/mol*K) = -16.61
G298 (kcal/mol) = -181.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(431), CH2OX2(53); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(431)=COXX(63)+CH2OX2(53) 3.298000e+21 0.000 0.000
1220. CO2X3(277) + CH2X(54) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.19
S298 (cal/mol*K) = -7.34
G298 (kcal/mol) = -191.01
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(277), CH2OX2(53); CH2X(54), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(277)+CH2X(54)=COXX(63)+CH2OX2(53) 2.780000e+21 0.101 4.541
1221. O*(11) + SX(432) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+10.3+11.6+12.4
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.87
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -105.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(432)=COXX(63)+CH2OX2(53) 1.174481e+14 1.215 15.738 DUPLICATE
1222. CO2X3(322) + CH2X(54) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.62
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -96.38
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CO2X3(322)+CH2X(54)=COXX(63)+CH2OX2(53) 1.036968e+17 0.937 29.088
1223. CHOX2(276) + CHOX2(64) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.42
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -55.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(276)+CHOX2(64)=COXX(63)+CH2OX2(53) 1.036968e+17 0.937 29.088
1224. O*(11) + SX(433) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.70
S298 (cal/mol*K) = -22.01
G298 (kcal/mol) = -51.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(433)=COXX(63)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1225. O*(11) + SX(432) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 16 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.87
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -105.22
! Template reaction: Surface_Abstraction_vdW ! From training reaction 16 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(432)=COXX(63)+CH2OX2(53) 4.224268e+14 1.381 35.330 DUPLICATE
1226. CX(33) + SX(434) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.5+14.5+15.5
SurfaceArrhenius(A=(7.63398e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -94.15
S298 (cal/mol*K) = -17.96
G298 (kcal/mol) = -88.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(33)+SX(434)=COXX(63)+CH2OX2(53) 7.633977e+20 0.418 25.622
1227. CX(33) + SX(435) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -140.37
S298 (cal/mol*K) = -17.89
G298 (kcal/mol) = -135.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(33)+SX(435)=COXX(63)+CH2OX2(53) 1.036968e+17 0.937 29.088
1228. HCOX(383) + CHOX2(64) ⇔ COXX(63) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.18
S298 (cal/mol*K) = -9.62
G298 (kcal/mol) = -13.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCOX(383)+CHOX2(64)=COXX(63)+CH2OX2(53) 1.814000e+20 0.000 9.685
1229. X(1) + SX(436) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -165.69
S298 (cal/mol*K) = -18.60
G298 (kcal/mol) = -160.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(436), CH2OX2(53); SX(436), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(436)=COXX(63)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1230. X(1) + SX(437) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -179.59
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -175.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(437), CH2OX2(53); SX(437), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(437)=COXX(63)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1231. X(1) + SX(438) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -98.96
S298 (cal/mol*K) = -13.56
G298 (kcal/mol) = -94.92
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(438), CH2OX2(53); SX(438), COXX(63); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(438)=COXX(63)+CH2OX2(53) 3.562000e+21 0.000 37.589
1232. X(1) + SX(439) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -103.91
S298 (cal/mol*K) = -17.35
G298 (kcal/mol) = -98.74
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(439), CH2OX2(53); SX(439), COXX(63); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(439)=COXX(63)+CH2OX2(53) 3.562000e+21 0.000 37.589
1233. HCOX(383) + CHOX2(276) ⇔ COXX(63) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -67.06
S298 (cal/mol*K) = -14.41
G298 (kcal/mol) = -62.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+CHOX2(276)=COXX(63)+CH2OX2(53) 3.380637e+13 1.181 22.574
1234. O*(11) + SX(440) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -106.40
S298 (cal/mol*K) = -12.77
G298 (kcal/mol) = -102.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(440), CH2OX2(53); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(440)=CHOX2(64)+CH2OX2(53) 3.298000e+21 0.000 0.000
1235. SX(339) + CH2X(54) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.75
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -113.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(339), CH2OX2(53); CH2X(54), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(339)+CH2X(54)=CHOX2(64)+CH2OX2(53) 2.780000e+21 0.101 4.541
1236. O*(11) + SX(441) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.6+11.9+12.7
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.09
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -104.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(441)=CHOX2(64)+CH2OX2(53) 2.348962e+14 1.215 15.738
1237. SX(371) + CH2X(54) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.56
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -132.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW SX(371)+CH2X(54)=CHOX2(64)+CH2OX2(53) 1.036968e+17 0.937 29.088
1238. CHOX2(64) + SX(338) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -6.38
G298 (kcal/mol) = -49.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(338)=CHOX2(64)+CH2OX2(53) 1.036968e+17 0.937 29.088
1239. O*(11) + SX(442) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -53.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(442)=CHOX2(64)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1240. CHX(34) + SX(434) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -58.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(34)+SX(434)=CHOX2(64)+CH2OX2(53) 2.073936e+17 0.937 29.088
1241. CHX(34) + SX(435) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.76
S298 (cal/mol*K) = -12.18
G298 (kcal/mol) = -105.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(34)+SX(435)=CHOX2(64)+CH2OX2(53) 1.036968e+17 0.937 29.088
1242. COXX(63) + CH3OX(402) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.40
S298 (cal/mol*K) = 4.83
G298 (kcal/mol) = -13.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OX(402)=CHOX2(64)+CH2OX2(53) 3.110904e+17 0.937 29.088
1243. COXX(63) + SX(401) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.89
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(401)=CHOX2(64)+CH2OX2(53) 1.036968e+17 0.937 29.088
1244. HCOX(383) + CH2OX2(53) ⇔ CHOX2(64) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.64
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -7.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOX(383)+CH2OX2(53)=CHOX2(64)+CH2OX2(53) 3.628000e+20 0.000 9.685
1245. X(1) + SX(443) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -124.71
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -118.99
! Template reaction: Surface_Dissociation ! Flux pairs: SX(443), CH2OX2(53); SX(443), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(443)=CHOX2(64)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1246. X(1) + SX(444) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -102.14
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -98.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(444), CH2OX2(53); SX(444), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(444)=CHOX2(64)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1247. X(1) + SX(445) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -98.02
S298 (cal/mol*K) = -12.58
G298 (kcal/mol) = -94.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(445), CH2OX2(53); SX(445), CHOX2(64); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(445)=CHOX2(64)+CH2OX2(53) 3.562000e+21 0.000 37.589
1248. X(1) + SX(446) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -138.75
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -136.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(446), CH2OX2(53); SX(446), CHOX2(64); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(446)=CHOX2(64)+CH2OX2(53) 3.562000e+21 0.000 37.589
1249. COX2(327) + CH3OX(402) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -78.74
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -78.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW COX2(327)+CH3OX(402)=CHOX2(64)+CH2OX2(53) 1.014191e+14 1.181 22.574
1250. COX2(327) + SX(401) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -62.45
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -61.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(327)+SX(401)=CHOX2(64)+CH2OX2(53) 3.380637e+13 1.181 22.574
1251. HCOX(383) + SX(338) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -13.93
G298 (kcal/mol) = -57.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+SX(338)=CHOX2(64)+CH2OX2(53) 3.380637e+13 1.181 22.574
1252. O*(11) + SX(447) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -16.16
G298 (kcal/mol) = -33.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(447)=CH2OX2(53)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1253. CH2X(54) + SX(434) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.60
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -59.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(54)+SX(434)=CH2OX2(53)+CH2OX2(53) 2.073936e+17 0.937 29.088
1254. CHOX2(64) + CH3OX(402) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.94
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -19.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OX(402)=CH2OX2(53)+CH2OX2(53) 3.110904e+17 0.937 29.088
1255. O*(11) + SX(448) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.6+11.9+12.7
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(65.8494,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.30
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -47.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(448)=CH2OX2(53)+CH2OX2(53) 2.348962e+14 1.215 15.738
1256. CH2X(54) + SX(435) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.82
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -105.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(54)+SX(435)=CH2OX2(53)+CH2OX2(53) 1.036968e+17 0.937 29.088
1257. CHOX2(64) + SX(401) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = -2.51
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(401)=CH2OX2(53)+CH2OX2(53) 1.036968e+17 0.937 29.088
1258. X(1) + SX(449) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.24
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -36.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(449), CH2OX2(53); SX(449), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(449)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1259. X(1) + SX(450) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -112.44
S298 (cal/mol*K) = -13.48
G298 (kcal/mol) = -108.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(450), CH2OX2(53); SX(450), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(450)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1260. X(1) + SX(451) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -49.40
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = -45.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(451), CH2OX2(53); SX(451), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(451)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1261. HCOX(383) + CH3OX(402) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.58
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -27.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+CH3OX(402)=CH2OX2(53)+CH2OX2(53) 1.014191e+14 1.181 22.574
1262. HCOX(383) + SX(401) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.29
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = -9.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(383)+SX(401)=CH2OX2(53)+CH2OX2(53) 3.380637e+13 1.181 22.574
1263. X(1) + CH4X(66) ⇔ H*(10) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.4+14.8+15.4
SurfaceArrhenius(A=(1.54e+17,'m^2/(mol*s)'), n=0.087, Ea=(77820.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 12 CH4* + X_4 <=> CH3* + H* in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None Ea raised from 55.8 to 77.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.56
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = 25.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH4X(66), CH3X(57); CH4X(66), H*(10); ! Matched reaction 12 CH4* + X_4 <=> CH3* + H* in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None ! Ea raised from 55.8 to 77.8 kJ/mol to match endothermicity of reaction. X(1)+CH4X(66)=H*(10)+CH3X(57) 1.540000e+21 0.087 18.600
1264. H2X(51) + CH3X(57) ⇔ H*(10) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -54.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.92
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -26.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -54.2 to 0.0 kJ/mol. H2X(51)+CH3X(57)=H*(10)+CH4X(66) 2.000000e+17 0.000 0.000
1265. O*(11) + CH4X(66) ⇔ OH*(12) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 21 CH4* + O* <=> CH3* + OH_4* in Surface_Abstraction_vdW/training This reaction matched rate rule [C-R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 21.98
S298 (cal/mol*K) = -18.31
G298 (kcal/mol) = 27.44
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 21 CH4* + O* <=> CH3* + OH_4* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [C-R;*=O] ! family: Surface_Abstraction_vdW ! metal: None O*(11)+CH4X(66)=OH*(12)+CH3X(57) 5.620000e+24 -0.101 22.156
1266. H2O*(13) + CH3X(57) ⇔ OH*(12) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0.140239,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = 9.92
G298 (kcal/mol) = -2.89
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW H2O*(13)+CH3X(57)=OH*(12)+CH4X(66) 2.000000e+17 0.000 0.034
1267. CO*(14) + CH4X(66) ⇔ HCO*(16) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.82
S298 (cal/mol*K) = -16.18
G298 (kcal/mol) = 27.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(66)=HCO*(16)+CH3X(57) 4.147872e+17 0.937 29.088
1268. CO*(14) + CH4X(66) ⇔ H*(10) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+9.7+12.1+13.4
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(128.294,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.66
S298 (cal/mol*K) = -18.90
G298 (kcal/mol) = 36.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(66)=H*(10)+SX(213) 4.147872e+17 0.937 30.663
1269. CO2*(15) + CH4X(66) ⇔ HCOO*(17) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+9.0+10.9+11.9
SurfaceArrhenius(A=(2.70451e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.91
S298 (cal/mol*K) = -37.28
G298 (kcal/mol) = 31.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(66)=HCOO*(17)+CH3X(57) 2.704509e+14 1.181 22.574
1270. CO2*(15) + CH4X(66) ⇔ H*(10) + SX(218) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+8.3+10.4+11.5
SurfaceArrhenius(A=(2.70451e+10,'m^2/(mol*s)'), n=1.18055, Ea=(109.513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.17
S298 (cal/mol*K) = -30.55
G298 (kcal/mol) = 35.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(66)=H*(10)+SX(218) 2.704509e+14 1.181 26.174
1271. CO2*(15) + CH4X(66) ⇔ COOH*(18) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.8+10.7+11.7
SurfaceArrhenius(A=(2.70451e+10,'m^2/(mol*s)'), n=1.18055, Ea=(99.0063,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 97.8 to 99.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.37
S298 (cal/mol*K) = -27.57
G298 (kcal/mol) = 31.59
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 97.8 to 99.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(66)=COOH*(18)+CH3X(57) 2.704509e+14 1.181 23.663
1272. CO2*(15) + CH4X(66) ⇔ H*(10) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+4.5+7.9+9.6
SurfaceArrhenius(A=(2.70451e+10,'m^2/(mol*s)'), n=1.18055, Ea=(180.475,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 43.13
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 51.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(66)=H*(10)+SX(60) 2.704509e+14 1.181 43.134
1273. CH2O*(20) + CH3X(57) ⇔ HCO*(16) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -50.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.02
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = -26.34
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -50.2 to 0.0 kJ/mol. CH2O*(20)+CH3X(57)=HCO*(16)+CH4X(66) 2.000000e+17 0.000 0.000
1274. H*(10) + SX(227) ⇔ HCO*(16) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.34
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -16.52
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.3 to 0.0 kJ/mol. H*(10)+SX(227)=HCO*(16)+CH4X(66) 1.000000e+17 0.000 0.000
1275. HCOOH*(19) + CH3X(57) ⇔ HCOO*(17) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -39.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.71
S298 (cal/mol*K) = 11.70
G298 (kcal/mol) = -22.20
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.1 to 0.0 kJ/mol. HCOOH*(19)+CH3X(57)=HCOO*(17)+CH4X(66) 1.000000e+17 0.000 0.000
1276. H*(10) + SX(62) ⇔ HCOO*(17) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -62.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -29.92
S298 (cal/mol*K) = 10.70
G298 (kcal/mol) = -33.11
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -62.6 to 0.0 kJ/mol. H*(10)+SX(62)=HCOO*(17)+CH4X(66) 1.000000e+17 0.000 0.000
1277. HCOOH*(19) + CH3X(57) ⇔ COOH*(18) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -31.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.25
S298 (cal/mol*K) = 21.42
G298 (kcal/mol) = -21.63
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.9 to 0.0 kJ/mol. HCOOH*(19)+CH3X(57)=COOH*(18)+CH4X(66) 1.000000e+17 0.000 0.000
1278. H*(10) + SX(240) ⇔ COOH*(18) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -5.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.54
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -2.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.3 to 0.0 kJ/mol. H*(10)+SX(240)=COOH*(18)+CH4X(66) 1.000000e+17 0.000 0.000
1279. HCOOH*(19) + CH4X(66) ⇔ CH3X(57) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+5.5+8.4+9.9
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(157.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.53
S298 (cal/mol*K) = -19.58
G298 (kcal/mol) = 43.36
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH4X(66)=CH3X(57)+CH3O2*(22) 1.352255e+14 1.181 37.532
1280. HCOOH*(19) + CH4X(66) ⇔ H*(10) + SX(248) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+8.6+10.5+11.5
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(97.1006,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 97.0 to 97.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.19
S298 (cal/mol*K) = -18.47
G298 (kcal/mol) = 28.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 97.0 to 97.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(66)=H*(10)+SX(248) 1.352255e+14 1.181 23.208
1281. HCOOH*(19) + CH4X(66) ⇔ CH3X(57) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+4.8+7.9+9.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(170.482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.75
S298 (cal/mol*K) = -15.94
G298 (kcal/mol) = 45.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH4X(66)=CH3X(57)+CH3O2X(50) 1.352255e+14 1.181 40.746
1282. HCOOH*(19) + CH4X(66) ⇔ H*(10) + SX(171) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+4.8+8.0+9.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(169.487,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 169.4 to 169.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.49
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = 47.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 169.4 to 169.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(66)=H*(10)+SX(171) 1.352255e+14 1.181 40.508
1283. CH2O*(20) + CH4X(66) ⇔ CH3X(57) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.25
S298 (cal/mol*K) = -40.31
G298 (kcal/mol) = 29.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(66)=CH3X(57)+CH3O*(21) 1.352255e+14 1.181 22.574
1284. CH2O*(20) + CH4X(66) ⇔ H*(10) + SX(251) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+7.5+9.8+10.9
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(118.054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.22
S298 (cal/mol*K) = -43.06
G298 (kcal/mol) = 41.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(66)=H*(10)+SX(251) 1.352255e+14 1.181 28.216
1285. CH2O*(20) + CH4X(66) ⇔ CH3X(57) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.56
S298 (cal/mol*K) = -40.09
G298 (kcal/mol) = 15.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(66)=CH3X(57)+CH3OX(47) 1.352255e+14 1.181 22.574
1286. CH2O*(20) + CH4X(66) ⇔ H*(10) + SX(252) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.3+10.3+11.4
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(102.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.46
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 37.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(66)=H*(10)+SX(252) 1.352255e+14 1.181 24.459
1287. CH3X(57) + CH3OH*(23) ⇔ CH3O*(21) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -10.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.78
S298 (cal/mol*K) = 11.69
G298 (kcal/mol) = -8.26
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.0 to 0.0 kJ/mol. CH3X(57)+CH3OH*(23)=CH3O*(21)+CH4X(66) 1.000000e+17 0.000 0.000
1288. H*(10) + DME(255) ⇔ CH3O*(21) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -42.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 17.72
G298 (kcal/mol) = -25.44
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -42.2 to 0.0 kJ/mol. H*(10)+DME(255)=CH3O*(21)+CH4X(66) 2.000000e+17 0.000 0.000
1289. CH3X(57) + SX(186) ⇔ CH3O2*(22) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.13
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -5.51
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.8 to 0.0 kJ/mol. CH3X(57)+SX(186)=CH3O2*(22)+CH4X(66) 2.000000e+17 0.000 0.000
1290. H*(10) + SX(258) ⇔ CH3O2*(22) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.00
S298 (cal/mol*K) = 24.29
G298 (kcal/mol) = -19.24
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.1 to 0.0 kJ/mol. H*(10)+SX(258)=CH3O2*(22)+CH4X(66) 1.000000e+17 0.000 0.000
1291. CHOX2(276) + CH3X(57) ⇔ COXX(63) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -152.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.78
S298 (cal/mol*K) = 12.48
G298 (kcal/mol) = -76.49
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.2 to 0.0 kJ/mol. CHOX2(276)+CH3X(57)=COXX(63)+CH4X(66) 1.000000e+17 0.000 0.000
1292. H*(10) + SX(311) ⇔ COXX(63) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -165.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -78.92
S298 (cal/mol*K) = 17.00
G298 (kcal/mol) = -83.98
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -165.1 to 0.0 kJ/mol. H*(10)+SX(311)=COXX(63)+CH4X(66) 1.000000e+17 0.000 0.000
1293. COXX(63) + CH4X(66) ⇔ CHOX2(64) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.90
S298 (cal/mol*K) = -17.26
G298 (kcal/mol) = 27.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW COXX(63)+CH4X(66)=CHOX2(64)+CH3X(57) 4.147872e+17 0.937 29.088
1294. COXX(63) + CH4X(66) ⇔ H*(10) + SX(310) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.8+12.2+13.4
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(126.879,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 124.4 to 126.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.74
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 35.70
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 124.4 to 126.9 kJ/mol to match endothermicity of reaction. COXX(63)+CH4X(66)=H*(10)+SX(310) 4.147872e+17 0.937 30.325
1295. SX(338) + CH3X(57) ⇔ CHOX2(64) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -140.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.13
S298 (cal/mol*K) = 12.96
G298 (kcal/mol) = -70.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -140.4 to 0.0 kJ/mol. SX(338)+CH3X(57)=CHOX2(64)+CH4X(66) 1.000000e+17 0.000 0.000
1296. H*(10) + SX(362) ⇔ CHOX2(64) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -163.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = 18.37
G298 (kcal/mol) = -83.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -163.5 to 0.0 kJ/mol. H*(10)+SX(362)=CHOX2(64)+CH4X(66) 1.000000e+17 0.000 0.000
1297. CHOX2(64) + CH4X(66) ⇔ CH2OX2(53) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.36
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = 21.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH4X(66)=CH2OX2(53)+CH3X(57) 4.147872e+17 0.937 29.088
1298. CHOX2(64) + CH4X(66) ⇔ H*(10) + SX(361) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.39
S298 (cal/mol*K) = -22.80
G298 (kcal/mol) = 25.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH4X(66)=H*(10)+SX(361) 4.147872e+17 0.937 29.088
1299. CH3X(57) + CH3OX(402) ⇔ CH2OX2(53) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = 22.09
G298 (kcal/mol) = -40.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.8 to 0.0 kJ/mol. CH3X(57)+CH3OX(402)=CH2OX2(53)+CH4X(66) 3.000000e+17 0.000 0.000
1300. H*(10) + SX(424) ⇔ CH2OX2(53) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.90
S298 (cal/mol*K) = 22.49
G298 (kcal/mol) = -29.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.9 to 0.0 kJ/mol. H*(10)+SX(424)=CH2OX2(53)+CH4X(66) 1.000000e+17 0.000 0.000
1301. CH3X(57) + SX(401) ⇔ CH2OX2(53) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -37.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 18.87
G298 (kcal/mol) = -23.63
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.7 to 0.0 kJ/mol. CH3X(57)+SX(401)=CH2OX2(53)+CH4X(66) 1.000000e+17 0.000 0.000
1302. H*(10) + SX(423) ⇔ CH2OX2(53) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -40.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.14
S298 (cal/mol*K) = 22.51
G298 (kcal/mol) = -25.85
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.0 to 0.0 kJ/mol. H*(10)+SX(423)=CH2OX2(53)+CH4X(66) 1.000000e+17 0.000 0.000